cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C28H31F3N6O5S — CID 134456204

IUPACcis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC1(C)COC(c2ccc(Nc3cc(NC(=O)[C@H]4C[C@H]4F)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)=N1
InChIInChI=1S/C28H31F3N6O5S/c1-28(2)13-42-27(36-28)14-7-8-17(19(10-14)43(3,39)40)32-18-12-20(34-26(38)15-11-16(15)29)33-24-22(18)35-25(23(30)31)37(24)21-6-4-5-9-41-21/h7-8,10,12,15-16,21,23H,4-6,9,11,13H2,1-3H3,(H2,32,33,34,38)/t15-,16+,21?/m0/s1
InChIKeyHKCQXMJKIBBUOP-PTHSTZKBSA-N
MW620.65 g/mol
LogP5.07
Rot. Bonds8

About cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134456204) has the molecular formula C28H31F3N6O5S and a molecular weight of 620.65 g/mol. Its IUPAC name is cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID134456204
Molecular FormulaC28H31F3N6O5S
Molecular Weight620.65 g/mol
Exact Mass620.20
IUPAC Namecis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC1(C)COC(c2ccc(Nc3cc(NC(=O)[C@H]4C[C@H]4F)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)=N1
InChIInChI=1S/C28H31F3N6O5S/c1-28(2)13-42-27(36-28)14-7-8-17(19(10-14)43(3,39)40)32-18-12-20(34-26(38)15-11-16(15)29)33-24-22(18)35-25(23(30)31)37(24)21-6-4-5-9-41-21/h7-8,10,12,15-16,21,23H,4-6,9,11,13H2,1-3H3,(H2,32,33,34,38)/t15-,16+,21?/m0/s1
InChIKeyHKCQXMJKIBBUOP-PTHSTZKBSA-N
XLogP5.07
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 134456204) is cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is CC1(C)COC(c2ccc(Nc3cc(NC(=O)[C@H]4C[C@H]4F)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)=N1.
What is the InChIKey of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is HKCQXMJKIBBUOP-PTHSTZKBSA-N. The full InChI is InChI=1S/C28H31F3N6O5S/c1-28(2)13-42-27(36-28)14-7-8-17(19(10-14)43(3,39)40)32-18-12-20(34-26(38)15-11-16(15)29)33-24-22(18)35-25(23(30)31)37(24)21-6-4-5-9-41-21/h7-8,10,12,15-16,21,23H,4-6,9,11,13H2,1-3H3,(H2,32,33,34,38)/t15-,16+,21?/m0/s1.
What are the key properties of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 620.65 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134456204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).