8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C30H31ClF3N9 — CID 134212281

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCn1cc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)c2n1
InChIInChI=1S/C30H31ClF3N9/c1-28(2,3)16-37-24-18(12-35)13-36-26-21(24)10-19(11-22(26)31)38-27(20-7-5-6-17-14-42(4)40-25(17)20)23-15-43(41-39-23)29(8-9-29)30(32,33)34/h5-7,10-11,13-15,27,38-39,41H,8-9,16H2,1-4H3,(H,36,37)/t27-/m0/s1
InChIKeyRVWXFUIWIVIURI-MHZLTWQESA-N
MW610.09 g/mol
LogP6.52
Rot. Bonds7

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212281) has the molecular formula C30H31ClF3N9 and a molecular weight of 610.09 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212281
Molecular FormulaC30H31ClF3N9
Molecular Weight610.09 g/mol
Exact Mass609.23
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCn1cc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)c2n1
InChIInChI=1S/C30H31ClF3N9/c1-28(2,3)16-37-24-18(12-35)13-36-26-21(24)10-19(11-22(26)31)38-27(20-7-5-6-17-14-42(4)40-25(17)20)23-15-43(41-39-23)29(8-9-29)30(32,33)34/h5-7,10-11,13-15,27,38-39,41H,8-9,16H2,1-4H3,(H,36,37)/t27-/m0/s1
InChIKeyRVWXFUIWIVIURI-MHZLTWQESA-N
XLogP6.52
TPSA105.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.09
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212281) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is Cn1cc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)c2n1.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is RVWXFUIWIVIURI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31ClF3N9/c1-28(2,3)16-37-24-18(12-35)13-36-26-21(24)10-19(11-22(26)31)38-27(20-7-5-6-17-14-42(4)40-25(17)20)23-15-43(41-39-23)29(8-9-29)30(32,33)34/h5-7,10-11,13-15,27,38-39,41H,8-9,16H2,1-4H3,(H,36,37)/t27-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 610.09 g/mol, XLogP of 6.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).