7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane

C129H164ClF3N34O8S8 — CID 158485192

IUPAC7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane
SMILESC=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4c2cnn4C)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4cn[nH]c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4cnn(C)c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N.S.S.S.S.S.S.S.S
InChIInChI=1S/2C33H39N9O2.C32H37N9O2.C31H33ClF3N7O2.8H2S/c1-5-30(43)42-16-15-41(19-23(42)10-12-34)32-25-11-14-40(31-22(2)8-9-29-27(31)18-36-39(29)4)20-28(25)37-33(26(32)17-35)44-21-24-7-6-13-38(24)3;1-5-29(43)42-16-15-41(19-24(42)10-12-34)32-26-11-14-40(30-22(2)8-9-23-18-36-39(4)31(23)30)20-28(26)37-33(27(32)17-35)44-21-25-7-6-13-38(25)3;1-4-28(42)41-15-14-40(18-23(41)9-11-33)31-25-10-13-39(30-21(2)7-8-22-17-35-37-29(22)30)19-27(25)36-32(26(31)16-34)43-20-24-6-5-12-38(24)3;1-3-27(43)42-15-14-41(17-20(42)9-11-36)29-22-10-13-40(26-8-4-7-24(32)28(26)31(33,34)35)18-25(22)38-30(23(29)16-37)44-19-21-6-5-12-39(21)2;;;;;;;;/h5,8-9,18,23-24H,1,6-7,10-11,13-16,19-21H2,2-4H3;5,8-9,18,24-25H,1,6-7,10-11,13-16,19-21H2,2-4H3;4,7-8,17,23-24H,1,5-6,9-10,12-15,18-20H2,2-3H3,(H,35,37);3-4,7-8,20-21H,1,5-6,9-10,12-15,17-19H2,2H3;8*1H2/t23-,24-;24-,25-;23-,24-;20-,21-;;;;;;;;/m0000......../s1
InChIKeyHHZXZEAOSUFARW-ZYGUFHNGSA-N
MW2667.94 g/mol
LogP15.57
Rot. Bonds28

About 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane

7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane (PubChem CID 158485192) has the molecular formula C129H164ClF3N34O8S8 and a molecular weight of 2667.94 g/mol. Its IUPAC name is 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane.

Molecular Properties

Compound Name7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane
PubChem CID158485192
Molecular FormulaC129H164ClF3N34O8S8
Molecular Weight2667.94 g/mol
Exact Mass2665.09
IUPAC Name7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane
SMILESC=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4c2cnn4C)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4cn[nH]c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4cnn(C)c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N.S.S.S.S.S.S.S.S
InChIInChI=1S/2C33H39N9O2.C32H37N9O2.C31H33ClF3N7O2.8H2S/c1-5-30(43)42-16-15-41(19-23(42)10-12-34)32-25-11-14-40(31-22(2)8-9-29-27(31)18-36-39(29)4)20-28(25)37-33(26(32)17-35)44-21-24-7-6-13-38(24)3;1-5-29(43)42-16-15-41(19-24(42)10-12-34)32-26-11-14-40(30-22(2)8-9-23-18-36-39(4)31(23)30)20-28(26)37-33(27(32)17-35)44-21-25-7-6-13-38(25)3;1-4-28(42)41-15-14-40(18-23(41)9-11-33)31-25-10-13-39(30-21(2)7-8-22-17-35-37-29(22)30)19-27(25)36-32(26(31)16-34)43-20-24-6-5-12-38(24)3;1-3-27(43)42-15-14-41(17-20(42)9-11-36)29-22-10-13-40(26-8-4-7-24(32)28(26)31(33,34)35)18-25(22)38-30(23(29)16-37)44-19-21-6-5-12-39(21)2;;;;;;;;/h5,8-9,18,23-24H,1,6-7,10-11,13-16,19-21H2,2-4H3;5,8-9,18,24-25H,1,6-7,10-11,13-16,19-21H2,2-4H3;4,7-8,17,23-24H,1,5-6,9-10,12-15,18-20H2,2-3H3,(H,35,37);3-4,7-8,20-21H,1,5-6,9-10,12-15,17-19H2,2H3;8*1H2/t23-,24-;24-,25-;23-,24-;20-,21-;;;;;;;;/m0000......../s1
InChIKeyHHZXZEAOSUFARW-ZYGUFHNGSA-N
XLogP15.57
TPSA463.24 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds28
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002667.94
LogP ≤ 515.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane?
The IUPAC name of 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane (CID 158485192) is 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane.
What is the SMILES notation for 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane?
The canonical SMILES for 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane is C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4c2cnn4C)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4cn[nH]c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4cnn(C)c24)C3)C[C@@H]1CC#N.C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N.S.S.S.S.S.S.S.S.
What is the InChIKey of 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane?
The InChIKey is HHZXZEAOSUFARW-ZYGUFHNGSA-N. The full InChI is InChI=1S/2C33H39N9O2.C32H37N9O2.C31H33ClF3N7O2.8H2S/c1-5-30(43)42-16-15-41(19-23(42)10-12-34)32-25-11-14-40(31-22(2)8-9-29-27(31)18-36-39(29)4)20-28(25)37-33(26(32)17-35)44-21-24-7-6-13-38(24)3;1-5-29(43)42-16-15-41(19-24(42)10-12-34)32-26-11-14-40(30-22(2)8-9-23-18-36-39(4)31(23)30)20-28(26)37-33(27(32)17-35)44-21-25-7-6-13-38(25)3;1-4-28(42)41-15-14-40(18-23(41)9-11-33)31-25-10-13-39(30-21(2)7-8-22-17-35-37-29(22)30)19-27(25)36-32(26(31)16-34)43-20-24-6-5-12-38(24)3;1-3-27(43)42-15-14-41(17-20(42)9-11-36)29-22-10-13-40(26-8-4-7-24(32)28(26)31(33,34)35)18-25(22)38-30(23(29)16-37)44-19-21-6-5-12-39(21)2;;;;;;;;/h5,8-9,18,23-24H,1,6-7,10-11,13-16,19-21H2,2-4H3;5,8-9,18,24-25H,1,6-7,10-11,13-16,19-21H2,2-4H3;4,7-8,17,23-24H,1,5-6,9-10,12-15,18-20H2,2-3H3,(H,35,37);3-4,7-8,20-21H,1,5-6,9-10,12-15,17-19H2,2H3;8*1H2/t23-,24-;24-,25-;23-,24-;20-,21-;;;;;;;;/m0000......../s1.
What are the key properties of 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane?
7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane has a molecular weight of 2667.94 g/mol, XLogP of 15.57, 28 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,5-dimethylindazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(1,6-dimethylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile;sulfane is sourced from PubChem (CID 158485192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).