1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H39Cl2FN6O3 — CID 166066420

IUPAC1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc(CN5CCC(CO)CC5)c4F)c3Cl)c2Cl)ccc1CNCN1CCCC1=O
InChIInChI=1S/C36H39Cl2FN6O3/c1-48-36-24(19-40-22-45-16-4-9-31(45)47)10-11-29(43-36)28-7-2-5-26(32(28)37)27-6-3-8-30(33(27)38)42-35-34(39)25(12-15-41-35)20-44-17-13-23(21-46)14-18-44/h2-3,5-8,10-12,15,23,40,46H,4,9,13-14,16-22H2,1H3,(H,41,42)
InChIKeyQHPOCQKHOKVBOV-UHFFFAOYSA-N
MW693.65 g/mol
LogP6.88
Rot. Bonds12

About 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166066420) has the molecular formula C36H39Cl2FN6O3 and a molecular weight of 693.65 g/mol. Its IUPAC name is 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID166066420
Molecular FormulaC36H39Cl2FN6O3
Molecular Weight693.65 g/mol
Exact Mass692.24
IUPAC Name1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc(CN5CCC(CO)CC5)c4F)c3Cl)c2Cl)ccc1CNCN1CCCC1=O
InChIInChI=1S/C36H39Cl2FN6O3/c1-48-36-24(19-40-22-45-16-4-9-31(45)47)10-11-29(43-36)28-7-2-5-26(32(28)37)27-6-3-8-30(33(27)38)42-35-34(39)25(12-15-41-35)20-44-17-13-23(21-46)14-18-44/h2-3,5-8,10-12,15,23,40,46H,4,9,13-14,16-22H2,1H3,(H,41,42)
InChIKeyQHPOCQKHOKVBOV-UHFFFAOYSA-N
XLogP6.88
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate
CID 166066374
(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
(5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815546
N-[2-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
CID 166066469
(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
methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 166066360
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
(5S)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815963
(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816139
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
6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
CID 166066357
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166066338

Frequently Asked Questions

What is the IUPAC name of 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166066420) is 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc(CN5CCC(CO)CC5)c4F)c3Cl)c2Cl)ccc1CNCN1CCCC1=O.
What is the InChIKey of 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is QHPOCQKHOKVBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2FN6O3/c1-48-36-24(19-40-22-45-16-4-9-31(45)47)10-11-29(43-36)28-7-2-5-26(32(28)37)27-6-3-8-30(33(27)38)42-35-34(39)25(12-15-41-35)20-44-17-13-23(21-46)14-18-44/h2-3,5-8,10-12,15,23,40,46H,4,9,13-14,16-22H2,1H3,(H,41,42).
What are the key properties of 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 693.65 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166066420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).