N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C24H28F2N6O4S — CID 134455353

IUPACN-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCN(c1cc([C@H]2CCCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C24H28F2N6O4S/c1-32(37(2,34)35)17-11-14(18-5-3-4-10-36-18)8-9-15(17)27-16-12-19(29-24(33)13-6-7-13)28-22-20(16)30-23(31-22)21(25)26/h8-9,11-13,18,21H,3-7,10H2,1-2H3,(H3,27,28,29,30,31,33)/t18-/m1/s1
InChIKeyAMRHENZOPXGDEF-GOSISDBHSA-N
MW534.59 g/mol
LogP4.62
Rot. Bonds8

About N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455353) has the molecular formula C24H28F2N6O4S and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455353
Molecular FormulaC24H28F2N6O4S
Molecular Weight534.59 g/mol
Exact Mass534.19
IUPAC NameN-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCN(c1cc([C@H]2CCCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C24H28F2N6O4S/c1-32(37(2,34)35)17-11-14(18-5-3-4-10-36-18)8-9-15(17)27-16-12-19(29-24(33)13-6-7-13)28-22-20(16)30-23(31-22)21(25)26/h8-9,11-13,18,21H,3-7,10H2,1-2H3,(H3,27,28,29,30,31,33)/t18-/m1/s1
InChIKeyAMRHENZOPXGDEF-GOSISDBHSA-N
XLogP4.62
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455353) is N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is CN(c1cc([C@H]2CCCCO2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is AMRHENZOPXGDEF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28F2N6O4S/c1-32(37(2,34)35)17-11-14(18-5-3-4-10-36-18)8-9-15(17)27-16-12-19(29-24(33)13-6-7-13)28-22-20(16)30-23(31-22)21(25)26/h8-9,11-13,18,21H,3-7,10H2,1-2H3,(H3,27,28,29,30,31,33)/t18-/m1/s1.
What are the key properties of N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 534.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-[(2R)-oxan-2-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).