5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C38H42Cl2FN7O3 — CID 171815181

IUPAC5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4nccc(CN(C)C5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C38H42Cl2FN7O3/c1-23(49)48-17-13-28(14-18-48)47(2)22-26-11-15-44-38(36(26)41)46-31-6-4-5-29(34(31)39)30-12-16-43-37(35(30)40)24-7-8-25(32(19-24)51-3)20-42-21-27-9-10-33(50)45-27/h4-8,11-12,15-16,19,27-28,42H,9-10,13-14,17-18,20-22H2,1-3H3,(H,44,46)(H,45,50)
InChIKeySOYIFGHOTWRBJH-UHFFFAOYSA-N
MW734.70 g/mol
LogP6.82
Rot. Bonds12

About 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815181) has the molecular formula C38H42Cl2FN7O3 and a molecular weight of 734.70 g/mol. Its IUPAC name is 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID171815181
Molecular FormulaC38H42Cl2FN7O3
Molecular Weight734.70 g/mol
Exact Mass733.27
IUPAC Name5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4nccc(CN(C)C5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C38H42Cl2FN7O3/c1-23(49)48-17-13-28(14-18-48)47(2)22-26-11-15-44-38(36(26)41)46-31-6-4-5-29(34(31)39)30-12-16-43-37(35(30)40)24-7-8-25(32(19-24)51-3)20-42-21-27-9-10-33(50)45-27/h4-8,11-12,15-16,19,27-28,42H,9-10,13-14,17-18,20-22H2,1-3H3,(H,44,46)(H,45,50)
InChIKeySOYIFGHOTWRBJH-UHFFFAOYSA-N
XLogP6.82
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.70
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

5-[[[4-[4-[3-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815571
3-[[2-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
CID 171815710
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815795
1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171816153
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[5-fluoro-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171816187
tert-butyl N-[[4-[3-chloro-4-[2-chloro-3-[2-fluoro-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]anilino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171815274
(5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815420
(5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815442
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
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[4-[3-chloro-4-[2-chloro-3-[(3-fluoro-4-formyl-2-pyridinyl)amino]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]carbamate
CID 171815706
(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-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 171815181) is 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(Nc4nccc(CN(C)C5CCN(C(C)=O)CC5)c4F)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.
What is the InChIKey of 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is SOYIFGHOTWRBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2FN7O3/c1-23(49)48-17-13-28(14-18-48)47(2)22-26-11-15-44-38(36(26)41)46-31-6-4-5-29(34(31)39)30-12-16-43-37(35(30)40)24-7-8-25(32(19-24)51-3)20-42-21-27-9-10-33(50)45-27/h4-8,11-12,15-16,19,27-28,42H,9-10,13-14,17-18,20-22H2,1-3H3,(H,44,46)(H,45,50).
What are the key properties of 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 734.70 g/mol, XLogP of 6.82, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[4-[3-[[4-[[(1-acetylpiperidin-4-yl)-methylamino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).