(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

C36H37Cl2N7O3 — CID 170696922

IUPAC(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
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4cnc5c(CNC[C@@H]6CCO6)cn(C)c5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C36H37Cl2N7O3/c1-45-20-23(16-40-19-25-11-13-48-25)34-30(45)14-22(17-42-34)35-33(38)27(10-12-41-35)26-4-3-5-28(32(26)37)29-8-6-21(36(44-29)47-2)15-39-18-24-7-9-31(46)43-24/h3-6,8,10,12,14,17,20,24-25,39-40H,7,9,11,13,15-16,18-19H2,1-2H3,(H,43,46)/t24-,25+/m1/s1
InChIKeyNYXRLOCVHKWERV-RPBOFIJWSA-N
MW686.64 g/mol
LogP5.93
Rot. Bonds12

About (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

(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 (PubChem CID 170696922) has the molecular formula C36H37Cl2N7O3 and a molecular weight of 686.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170696922
Molecular FormulaC36H37Cl2N7O3
Molecular Weight686.64 g/mol
Exact Mass685.23
IUPAC Name(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
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4cnc5c(CNC[C@@H]6CCO6)cn(C)c5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C36H37Cl2N7O3/c1-45-20-23(16-40-19-25-11-13-48-25)34-30(45)14-22(17-42-34)35-33(38)27(10-12-41-35)26-4-3-5-28(32(26)37)29-8-6-21(36(44-29)47-2)15-39-18-24-7-9-31(46)43-24/h3-6,8,10,12,14,17,20,24-25,39-40H,7,9,11,13,15-16,18-19H2,1-2H3,(H,43,46)/t24-,25+/m1/s1
InChIKeyNYXRLOCVHKWERV-RPBOFIJWSA-N
XLogP5.93
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.64
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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-[[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696422
(5R)-5-[[[6-[3-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697146
6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 170696658
6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 174186859
6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 170696197
8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 170697159
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylindazol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696681
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697340

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nc(-c2cccc(-c3ccnc(-c4cnc5c(CNC[C@@H]6CCO6)cn(C)c5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of (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?
The InChIKey is NYXRLOCVHKWERV-RPBOFIJWSA-N. The full InChI is InChI=1S/C36H37Cl2N7O3/c1-45-20-23(16-40-19-25-11-13-48-25)34-30(45)14-22(17-42-34)35-33(38)27(10-12-41-35)26-4-3-5-28(32(26)37)29-8-6-21(36(44-29)47-2)15-39-18-24-7-9-31(46)43-24/h3-6,8,10,12,14,17,20,24-25,39-40H,7,9,11,13,15-16,18-19H2,1-2H3,(H,43,46)/t24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 686.64 g/mol, XLogP of 5.93, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170696922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).