2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide

C38H42ClF4N7O2 — CID 163200182

IUPAC2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3(C)CC(N5CCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NCC(F)F)c(Cl)c(F)c3F)c21
InChIInChI=1S/C38H42ClF4N7O2/c1-20(2)49-19-45-27-15-25(46-34(33(27)49)47-26-14-23(30(39)32(43)31(26)42)35(51)44-18-29(40)41)21-9-10-24-28(13-21)50(36(52)37(24,3)4)38(5)16-22(17-38)48-11-7-6-8-12-48/h9-10,13-15,19-20,22,29H,6-8,11-12,16-18H2,1-5H3,(H,44,51)(H,46,47)
InChIKeyAZRLPCHGCDRHNY-UHFFFAOYSA-N
MW740.25 g/mol
LogP8.38
Rot. Bonds9

About 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide

2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide (PubChem CID 163200182) has the molecular formula C38H42ClF4N7O2 and a molecular weight of 740.25 g/mol. Its IUPAC name is 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide
PubChem CID163200182
Molecular FormulaC38H42ClF4N7O2
Molecular Weight740.25 g/mol
Exact Mass739.30
IUPAC Name2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3(C)CC(N5CCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NCC(F)F)c(Cl)c(F)c3F)c21
InChIInChI=1S/C38H42ClF4N7O2/c1-20(2)49-19-45-27-15-25(46-34(33(27)49)47-26-14-23(30(39)32(43)31(26)42)35(51)44-18-29(40)41)21-9-10-24-28(13-21)50(36(52)37(24,3)4)38(5)16-22(17-38)48-11-7-6-8-12-48/h9-10,13-15,19-20,22,29H,6-8,11-12,16-18H2,1-5H3,(H,44,51)(H,46,47)
InChIKeyAZRLPCHGCDRHNY-UHFFFAOYSA-N
XLogP8.38
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.25
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide?
The IUPAC name of 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide (CID 163200182) is 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide?
The canonical SMILES for 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3(C)CC(N5CCCCC5)C3)C(=O)C4(C)C)nc(Nc3cc(C(=O)NCC(F)F)c(Cl)c(F)c3F)c21.
What is the InChIKey of 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide?
The InChIKey is AZRLPCHGCDRHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClF4N7O2/c1-20(2)49-19-45-27-15-25(46-34(33(27)49)47-26-14-23(30(39)32(43)31(26)42)35(51)44-18-29(40)41)21-9-10-24-28(13-21)50(36(52)37(24,3)4)38(5)16-22(17-38)48-11-7-6-8-12-48/h9-10,13-15,19-20,22,29H,6-8,11-12,16-18H2,1-5H3,(H,44,51)(H,46,47).
What are the key properties of 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide?
2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide has a molecular weight of 740.25 g/mol, XLogP of 8.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-difluoroethyl)-5-[[6-[3,3-dimethyl-1-(1-methyl-3-piperidin-1-ylcyclobutyl)-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide is sourced from PubChem (CID 163200182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).