2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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

C40H44ClF4N7O2 — CID 146752579

IUPAC2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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)NC4(C(F)F)CC4)c(Cl)c(F)c3F)c21
InChIInChI=1S/C40H44ClF4N7O2/c1-21(2)51-20-46-28-17-26(47-34(33(28)51)48-27-16-24(30(41)32(43)31(27)42)35(53)49-40(11-12-40)36(44)45)22-9-10-25-29(15-22)52(37(54)38(25,3)4)39(5)18-23(19-39)50-13-7-6-8-14-50/h9-10,15-17,20-21,23,36H,6-8,11-14,18-19H2,1-5H3,(H,47,48)(H,49,53)
InChIKeyRNRSGKKYLQSEBV-UHFFFAOYSA-N
MW766.28 g/mol
LogP8.91
Rot. Bonds9

About 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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-[1-(difluoromethyl)cyclopropyl]-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 146752579) has the molecular formula C40H44ClF4N7O2 and a molecular weight of 766.28 g/mol. Its IUPAC name is 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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-[1-(difluoromethyl)cyclopropyl]-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 CID146752579
Molecular FormulaC40H44ClF4N7O2
Molecular Weight766.28 g/mol
Exact Mass765.32
IUPAC Name2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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)NC4(C(F)F)CC4)c(Cl)c(F)c3F)c21
InChIInChI=1S/C40H44ClF4N7O2/c1-21(2)51-20-46-28-17-26(47-34(33(28)51)48-27-16-24(30(41)32(43)31(27)42)35(53)49-40(11-12-40)36(44)45)22-9-10-25-29(15-22)52(37(54)38(25,3)4)39(5)18-23(19-39)50-13-7-6-8-14-50/h9-10,15-17,20-21,23,36H,6-8,11-14,18-19H2,1-5H3,(H,47,48)(H,49,53)
InChIKeyRNRSGKKYLQSEBV-UHFFFAOYSA-N
XLogP8.91
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.28
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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-[1-(difluoromethyl)cyclopropyl]-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 146752579) is 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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-[1-(difluoromethyl)cyclopropyl]-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-[1-(difluoromethyl)cyclopropyl]-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)NC4(C(F)F)CC4)c(Cl)c(F)c3F)c21.
What is the InChIKey of 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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 RNRSGKKYLQSEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClF4N7O2/c1-21(2)51-20-46-28-17-26(47-34(33(28)51)48-27-16-24(30(41)32(43)31(27)42)35(53)49-40(11-12-40)36(44)45)22-9-10-25-29(15-22)52(37(54)38(25,3)4)39(5)18-23(19-39)50-13-7-6-8-14-50/h9-10,15-17,20-21,23,36H,6-8,11-14,18-19H2,1-5H3,(H,47,48)(H,49,53).
What are the key properties of 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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-[1-(difluoromethyl)cyclopropyl]-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 766.28 g/mol, XLogP of 8.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-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 146752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).