cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C23H23F3N8O3S — CID 134455385

IUPACcis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCN(c1cc(-c2cnn(C)c2)ccc1Nc1cc(NC(=O)[C@H]2C[C@H]2F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C23H23F3N8O3S/c1-33-10-12(9-27-33)11-4-5-15(17(6-11)34(2)38(3,36)37)28-16-8-18(30-23(35)13-7-14(13)24)29-21-19(16)31-22(32-21)20(25)26/h4-6,8-10,13-14,20H,7H2,1-3H3,(H3,28,29,30,31,32,35)/t13-,14+/m0/s1
InChIKeyXFPPCYRJJFSTMT-UONOGXRCSA-N
MW548.55 g/mol
LogP3.73
Rot. Bonds8

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

cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134455385) has the molecular formula C23H23F3N8O3S and a molecular weight of 548.55 g/mol. Its IUPAC name is cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID134455385
Molecular FormulaC23H23F3N8O3S
Molecular Weight548.55 g/mol
Exact Mass548.16
IUPAC Namecis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCN(c1cc(-c2cnn(C)c2)ccc1Nc1cc(NC(=O)[C@H]2C[C@H]2F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O
InChIInChI=1S/C23H23F3N8O3S/c1-33-10-12(9-27-33)11-4-5-15(17(6-11)34(2)38(3,36)37)28-16-8-18(30-23(35)13-7-14(13)24)29-21-19(16)31-22(32-21)20(25)26/h4-6,8-10,13-14,20H,7H2,1-3H3,(H3,28,29,30,31,32,35)/t13-,14+/m0/s1
InChIKeyXFPPCYRJJFSTMT-UONOGXRCSA-N
XLogP3.73
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 134455385) is cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is CN(c1cc(-c2cnn(C)c2)ccc1Nc1cc(NC(=O)[C@H]2C[C@H]2F)nc2nc(C(F)F)[nH]c12)S(C)(=O)=O.
What is the InChIKey of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is XFPPCYRJJFSTMT-UONOGXRCSA-N. The full InChI is InChI=1S/C23H23F3N8O3S/c1-33-10-12(9-27-33)11-4-5-15(17(6-11)34(2)38(3,36)37)28-16-8-18(30-23(35)13-7-14(13)24)29-21-19(16)31-22(32-21)20(25)26/h4-6,8-10,13-14,20H,7H2,1-3H3,(H3,28,29,30,31,32,35)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).