N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

C28H31F4N5O5S — CID 134455833

IUPACN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C28H31F4N5O5S/c1-43(39,40)20-12-15(19-6-2-4-10-41-19)8-9-17(20)33-18-13-21(35-27(38)16-14-28(16,31)32)34-25-23(18)36-26(24(29)30)37(25)22-7-3-5-11-42-22/h8-9,12-13,16,19,22,24H,2-7,10-11,14H2,1H3,(H2,33,34,35,38)/t16?,19-,22?/m0/s1
InChIKeyYKQSXPBNTOVCDT-UEUGHCDMSA-N
MW625.65 g/mol
LogP6.05
Rot. Bonds8

About N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134455833) has the molecular formula C28H31F4N5O5S and a molecular weight of 625.65 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID134455833
Molecular FormulaC28H31F4N5O5S
Molecular Weight625.65 g/mol
Exact Mass625.20
IUPAC NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C28H31F4N5O5S/c1-43(39,40)20-12-15(19-6-2-4-10-41-19)8-9-17(20)33-18-13-21(35-27(38)16-14-28(16,31)32)34-25-23(18)36-26(24(29)30)37(25)22-7-3-5-11-42-22/h8-9,12-13,16,19,22,24H,2-7,10-11,14H2,1H3,(H2,33,34,35,38)/t16?,19-,22?/m0/s1
InChIKeyYKQSXPBNTOVCDT-UEUGHCDMSA-N
XLogP6.05
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134455833) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is CS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is YKQSXPBNTOVCDT-UEUGHCDMSA-N. The full InChI is InChI=1S/C28H31F4N5O5S/c1-43(39,40)20-12-15(19-6-2-4-10-41-19)8-9-17(20)33-18-13-21(35-27(38)16-14-28(16,31)32)34-25-23(18)36-26(24(29)30)37(25)22-7-3-5-11-42-22/h8-9,12-13,16,19,22,24H,2-7,10-11,14H2,1H3,(H2,33,34,35,38)/t16?,19-,22?/m0/s1.
What are the key properties of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 625.65 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).