(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

C35H35Cl2N7O — CID 170696940

IUPAC(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
SMILESCN1CCNCc2ccc(-c3nccc(-c4cccc(-c5ccc6c(CNC[C@@H]7CCC(=O)N7)cn(C)c6n5)c4Cl)c3Cl)cc21
InChIInChI=1S/C35H35Cl2N7O/c1-43-15-14-38-17-22-7-6-21(16-30(22)43)34-33(37)27(12-13-40-34)26-4-3-5-28(32(26)36)29-10-9-25-23(20-44(2)35(25)42-29)18-39-19-24-8-11-31(45)41-24/h3-7,9-10,12-13,16,20,24,38-39H,8,11,14-15,17-19H2,1-2H3,(H,41,45)/t24-/m0/s1
InChIKeyKUPQOJFZHJGJPG-DEOSSOPVSA-N
MW640.62 g/mol
LogP6.18
Rot. Bonds7

About (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

(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 (PubChem CID 170696940) has the molecular formula C35H35Cl2N7O and a molecular weight of 640.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170696940
Molecular FormulaC35H35Cl2N7O
Molecular Weight640.62 g/mol
Exact Mass639.23
IUPAC Name(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
SMILESCN1CCNCc2ccc(-c3nccc(-c4cccc(-c5ccc6c(CNC[C@@H]7CCC(=O)N7)cn(C)c6n5)c4Cl)c3Cl)cc21
InChIInChI=1S/C35H35Cl2N7O/c1-43-15-14-38-17-22-7-6-21(16-30(22)43)34-33(37)27(12-13-40-34)26-4-3-5-28(32(26)36)29-10-9-25-23(20-44(2)35(25)42-29)18-39-19-24-8-11-31(45)41-24/h3-7,9-10,12-13,16,20,24,38-39H,8,11,14-15,17-19H2,1-2H3,(H,41,45)/t24-/m0/s1
InChIKeyKUPQOJFZHJGJPG-DEOSSOPVSA-N
XLogP6.18
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(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
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[1-methyl-4-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697884
8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
CID 174187180
(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
(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
(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
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
CID 139457799
N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide
CID 170697886
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166692625

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCNCc2ccc(-c3nccc(-c4cccc(-c5ccc6c(CNC[C@@H]7CCC(=O)N7)cn(C)c6n5)c4Cl)c3Cl)cc21.
What is the InChIKey of (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?
The InChIKey is KUPQOJFZHJGJPG-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H35Cl2N7O/c1-43-15-14-38-17-22-7-6-21(16-30(22)43)34-33(37)27(12-13-40-34)26-4-3-5-28(32(26)36)29-10-9-25-23(20-44(2)35(25)42-29)18-39-19-24-8-11-31(45)41-24/h3-7,9-10,12-13,16,20,24,38-39H,8,11,14-15,17-19H2,1-2H3,(H,41,45)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 640.62 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170696940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).