(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C39H40Cl2F2N6O2 — CID 170696587

IUPAC(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNC6CCC(F)(F)CC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H40Cl2F2N6O2/c1-49-22-25(20-46-26-12-15-39(42,43)16-13-26)28-9-10-32(48-38(28)49)31-5-3-4-29(35(31)40)30-14-17-45-37(36(30)41)23-6-7-24(33(18-23)51-2)19-44-21-27-8-11-34(50)47-27/h3-7,9-10,14,17-18,22,26-27,44,46H,8,11-13,15-16,19-21H2,1-2H3,(H,47,50)/t27-/m0/s1
InChIKeyCSMNWVREXCJSHF-MHZLTWQESA-N
MW733.69 g/mol
LogP8.32
Rot. Bonds11

About (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170696587) has the molecular formula C39H40Cl2F2N6O2 and a molecular weight of 733.69 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170696587
Molecular FormulaC39H40Cl2F2N6O2
Molecular Weight733.69 g/mol
Exact Mass732.26
IUPAC Name(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNC6CCC(F)(F)CC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H40Cl2F2N6O2/c1-49-22-25(20-46-26-12-15-39(42,43)16-13-26)28-9-10-32(48-38(28)49)31-5-3-4-29(35(31)40)30-14-17-45-37(36(30)41)23-6-7-24(33(18-23)51-2)19-44-21-27-8-11-34(50)47-27/h3-7,9-10,14,17-18,22,26-27,44,46H,8,11-13,15-16,19-21H2,1-2H3,(H,47,50)/t27-/m0/s1
InChIKeyCSMNWVREXCJSHF-MHZLTWQESA-N
XLogP8.32
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.69
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 170696587) is (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc5c(CNC6CCC(F)(F)CC6)cn(C)c5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is CSMNWVREXCJSHF-MHZLTWQESA-N. The full InChI is InChI=1S/C39H40Cl2F2N6O2/c1-49-22-25(20-46-26-12-15-39(42,43)16-13-26)28-9-10-32(48-38(28)49)31-5-3-4-29(35(31)40)30-14-17-45-37(36(30)41)23-6-7-24(33(18-23)51-2)19-44-21-27-8-11-34(50)47-27/h3-7,9-10,14,17-18,22,26-27,44,46H,8,11-13,15-16,19-21H2,1-2H3,(H,47,50)/t27-/m0/s1.
What are the key properties of (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 733.69 g/mol, XLogP of 8.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[4-[3-chloro-4-[2-chloro-3-[3-[[(4,4-difluorocyclohexyl)amino]methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170696587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).