1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone

C40H45Cl2FN8O3 — CID 171815551

IUPAC1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CN1CCC2(CCN(C(C)=O)C2)C1
InChIInChI=1S/C40H45Cl2FN8O3/c1-25(52)50-17-11-29(12-18-50)46-21-27-9-15-45-38(36(27)43)47-33-6-4-5-31(34(33)41)37-35(42)30(10-16-44-37)32-8-7-28(39(48-32)54-3)22-49-19-13-40(23-49)14-20-51(24-40)26(2)53/h4-10,15-16,29,46H,11-14,17-24H2,1-3H3,(H,45,47)
InChIKeyYKKHKJUFYKXDOX-UHFFFAOYSA-N
MW775.76 g/mol
LogP6.95
Rot. Bonds10

About 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 171815551) has the molecular formula C40H45Cl2FN8O3 and a molecular weight of 775.76 g/mol. Its IUPAC name is 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
PubChem CID171815551
Molecular FormulaC40H45Cl2FN8O3
Molecular Weight775.76 g/mol
Exact Mass774.30
IUPAC Name1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CN1CCC2(CCN(C(C)=O)C2)C1
InChIInChI=1S/C40H45Cl2FN8O3/c1-25(52)50-17-11-29(12-18-50)46-21-27-9-15-45-38(36(27)43)47-33-6-4-5-31(34(33)41)37-35(42)30(10-16-44-37)32-8-7-28(39(48-32)54-3)22-49-19-13-40(23-49)14-20-51(24-40)26(2)53/h4-10,15-16,29,46H,11-14,17-24H2,1-3H3,(H,45,47)
InChIKeyYKKHKJUFYKXDOX-UHFFFAOYSA-N
XLogP6.95
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.76
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171815456
1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 171816075
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815751
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815536
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815229
N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]phenyl]-3-fluoro-4-[[(1-methylidenethian-4-yl)amino]methyl]pyridin-2-amine
CID 171816031
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815535
tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate
CID 171816202
2-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 171815205
1-[[2-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 171815468
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816132
(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815333

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone (CID 171815551) is 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CN1CCC2(CCN(C(C)=O)C2)C1.
What is the InChIKey of 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is YKKHKJUFYKXDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2FN8O3/c1-25(52)50-17-11-29(12-18-50)46-21-27-9-15-45-38(36(27)43)47-33-6-4-5-31(34(33)41)37-35(42)30(10-16-44-37)32-8-7-28(39(48-32)54-3)22-49-19-13-40(23-49)14-20-51(24-40)26(2)53/h4-10,15-16,29,46H,11-14,17-24H2,1-3H3,(H,45,47).
What are the key properties of 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 775.76 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171815551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).