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

C28H31F4N5O5S — CID 134456138

IUPACN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3S)-oxan-3-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1cc([C@@H]2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C28H31F4N5O5S/c1-43(39,40)20-11-15(16-5-4-9-41-14-16)7-8-18(20)33-19-12-21(35-27(38)17-13-28(17,31)32)34-25-23(19)36-26(24(29)30)37(25)22-6-2-3-10-42-22/h7-8,11-12,16-17,22,24H,2-6,9-10,13-14H2,1H3,(H2,33,34,35,38)/t16-,17?,22?/m1/s1
InChIKeyLZLNUIIAFJBGJU-CSZIGFGKSA-N
MW625.65 g/mol
LogP5.70
Rot. Bonds8

About N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3S)-oxan-3-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-[(3S)-oxan-3-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134456138) 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-[(3S)-oxan-3-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-[(3S)-oxan-3-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID134456138
Molecular FormulaC28H31F4N5O5S
Molecular Weight625.65 g/mol
Exact Mass625.20
IUPAC NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3S)-oxan-3-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1cc([C@@H]2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C28H31F4N5O5S/c1-43(39,40)20-11-15(16-5-4-9-41-14-16)7-8-18(20)33-19-12-21(35-27(38)17-13-28(17,31)32)34-25-23(19)36-26(24(29)30)37(25)22-6-2-3-10-42-22/h7-8,11-12,16-17,22,24H,2-6,9-10,13-14H2,1H3,(H2,33,34,35,38)/t16-,17?,22?/m1/s1
InChIKeyLZLNUIIAFJBGJU-CSZIGFGKSA-N
XLogP5.70
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 ≤ 55.70
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-[(3S)-oxan-3-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-[(3S)-oxan-3-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134456138) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3S)-oxan-3-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-[(3S)-oxan-3-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-[(3S)-oxan-3-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]2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2(F)F)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3S)-oxan-3-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is LZLNUIIAFJBGJU-CSZIGFGKSA-N. The full InChI is InChI=1S/C28H31F4N5O5S/c1-43(39,40)20-11-15(16-5-4-9-41-14-16)7-8-18(20)33-19-12-21(35-27(38)17-13-28(17,31)32)34-25-23(19)36-26(24(29)30)37(25)22-6-2-3-10-42-22/h7-8,11-12,16-17,22,24H,2-6,9-10,13-14H2,1H3,(H2,33,34,35,38)/t16-,17?,22?/m1/s1.
What are the key properties of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3S)-oxan-3-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-[(3S)-oxan-3-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 5.70, 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-[(3S)-oxan-3-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134456138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).