methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone

C58H69N13O7S — CID 159090166

IUPACmethane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone
SMILESC.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCNC1
InChIInChI=1S/C35H39N9O4S.C22H26N4O3.CH4/c1-22(2)48-30-8-6-25(17-36-30)32-26-15-23(5-7-27(26)39-40-32)16-29(45)35(47-4)11-14-43(20-35)19-31(46)44-12-9-24(10-13-44)34-37-18-28(49-34)33-38-21-42(3)41-33;1-14(2)29-20-7-5-16(12-24-20)21-17-10-15(4-6-18(17)25-26-21)11-19(27)22(28-3)8-9-23-13-22;/h5-9,15,17-18,21-22H,10-14,16,19-20H2,1-4H3,(H,39,40);4-7,10,12,14,23H,8-9,11,13H2,1-3H3,(H,25,26);1H4/t35-;22-;/m00./s1
InChIKeyKBYPDRMAOUSXSA-YKXQJUBUSA-N
MW1092.34 g/mol
LogP7.72
Rot. Bonds18

About methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone

methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone (PubChem CID 159090166) has the molecular formula C58H69N13O7S and a molecular weight of 1092.34 g/mol. Its IUPAC name is methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone.

Molecular Properties

Compound Namemethane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone
PubChem CID159090166
Molecular FormulaC58H69N13O7S
Molecular Weight1092.34 g/mol
Exact Mass1091.52
IUPAC Namemethane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone
SMILESC.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCNC1
InChIInChI=1S/C35H39N9O4S.C22H26N4O3.CH4/c1-22(2)48-30-8-6-25(17-36-30)32-26-15-23(5-7-27(26)39-40-32)16-29(45)35(47-4)11-14-43(20-35)19-31(46)44-12-9-24(10-13-44)34-37-18-28(49-34)33-38-21-42(3)41-33;1-14(2)29-20-7-5-16(12-24-20)21-17-10-15(4-6-18(17)25-26-21)11-19(27)22(28-3)8-9-23-13-22;/h5-9,15,17-18,21-22H,10-14,16,19-20H2,1-4H3,(H,39,40);4-7,10,12,14,23H,8-9,11,13H2,1-3H3,(H,25,26);1H4/t35-;22-;/m00./s1
InChIKeyKBYPDRMAOUSXSA-YKXQJUBUSA-N
XLogP7.72
TPSA233.38 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.34
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone?
The IUPAC name of methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone (CID 159090166) is methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone.
What is the SMILES notation for methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone?
The canonical SMILES for methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone is C.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncn(C)n4)s3)CC2)C1.CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCNC1.
What is the InChIKey of methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone?
The InChIKey is KBYPDRMAOUSXSA-YKXQJUBUSA-N. The full InChI is InChI=1S/C35H39N9O4S.C22H26N4O3.CH4/c1-22(2)48-30-8-6-25(17-36-30)32-26-15-23(5-7-27(26)39-40-32)16-29(45)35(47-4)11-14-43(20-35)19-31(46)44-12-9-24(10-13-44)34-37-18-28(49-34)33-38-21-42(3)41-33;1-14(2)29-20-7-5-16(12-24-20)21-17-10-15(4-6-18(17)25-26-21)11-19(27)22(28-3)8-9-23-13-22;/h5-9,15,17-18,21-22H,10-14,16,19-20H2,1-4H3,(H,39,40);4-7,10,12,14,23H,8-9,11,13H2,1-3H3,(H,25,26);1H4/t35-;22-;/m00./s1.
What are the key properties of methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone?
methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone has a molecular weight of 1092.34 g/mol, XLogP of 7.72, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone is sourced from PubChem (CID 159090166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).