(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C38H40Cl2N6O3 — CID 170696956

IUPAC(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNC6CCOCC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C38H40Cl2N6O3/c1-46-22-25(20-43-26-13-16-49-17-14-26)28-9-10-32(45-38(28)46)31-5-3-4-29(35(31)39)30-12-15-42-37(36(30)40)23-6-7-24(33(18-23)48-2)19-41-21-27-8-11-34(47)44-27/h3-7,9-10,12,15,18,22,26-27,41,43H,8,11,13-14,16-17,19-21H2,1-2H3,(H,44,47)/t27-/m1/s1
InChIKeyCWQFOHXSONQKPA-HHHXNRCGSA-N
MW699.68 g/mol
LogP6.92
Rot. Bonds11

About (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170696956) has the molecular formula C38H40Cl2N6O3 and a molecular weight of 699.68 g/mol. Its IUPAC name is (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170696956
Molecular FormulaC38H40Cl2N6O3
Molecular Weight699.68 g/mol
Exact Mass698.25
IUPAC Name(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNC6CCOCC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C38H40Cl2N6O3/c1-46-22-25(20-43-26-13-16-49-17-14-26)28-9-10-32(45-38(28)46)31-5-3-4-29(35(31)39)30-12-15-42-37(36(30)40)23-6-7-24(33(18-23)48-2)19-41-21-27-8-11-34(47)44-27/h3-7,9-10,12,15,18,22,26-27,41,43H,8,11,13-14,16-17,19-21H2,1-2H3,(H,44,47)/t27-/m1/s1
InChIKeyCWQFOHXSONQKPA-HHHXNRCGSA-N
XLogP6.92
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.68
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[[[(2R)-oxetan-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 170696830
5-[[[4-[3-chloro-4-[2-chloro-3-[3-[(2-methoxyethylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186772
5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 174186697
(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
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
CID 170696940
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516755
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
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696998
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696260
(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
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[1-methyl-3-[[[(2S)-oxetan-2-yl]methylamino]methyl]pyrrolo[3,2-b]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696922
6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 170696712

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 170696956) is (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNC6CCOCC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is CWQFOHXSONQKPA-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H40Cl2N6O3/c1-46-22-25(20-43-26-13-16-49-17-14-26)28-9-10-32(45-38(28)46)31-5-3-4-29(35(31)39)30-12-15-42-37(36(30)40)23-6-7-24(33(18-23)48-2)19-41-21-27-8-11-34(47)44-27/h3-7,9-10,12,15,18,22,26-27,41,43H,8,11,13-14,16-17,19-21H2,1-2H3,(H,44,47)/t27-/m1/s1.
What are the key properties of (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 699.68 g/mol, XLogP of 6.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[4-[3-chloro-4-[2-chloro-3-[1-methyl-3-[(oxan-4-ylamino)methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170696956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).