cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C23H22F3N7O3S — CID 134455294

IUPACcis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1cn(C)nc1-c1ccc(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H22F3N7O3S/c1-10-9-33(2)32-18(10)11-4-5-14(16(6-11)37(3,35)36)27-15-8-17(29-23(34)12-7-13(12)24)28-21-19(15)30-22(31-21)20(25)26/h4-6,8-9,12-13,20H,7H2,1-3H3,(H3,27,28,29,30,31,34)/t12-,13+/m1/s1
InChIKeyYDPPALIJLLJXCC-OLZOCXBDSA-N
MW533.54 g/mol
LogP4.05
Rot. Bonds7

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

cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134455294) has the molecular formula C23H22F3N7O3S and a molecular weight of 533.54 g/mol. Its IUPAC name is cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID134455294
Molecular FormulaC23H22F3N7O3S
Molecular Weight533.54 g/mol
Exact Mass533.15
IUPAC Namecis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1cn(C)nc1-c1ccc(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C23H22F3N7O3S/c1-10-9-33(2)32-18(10)11-4-5-14(16(6-11)37(3,35)36)27-15-8-17(29-23(34)12-7-13(12)24)28-21-19(15)30-22(31-21)20(25)26/h4-6,8-9,12-13,20H,7H2,1-3H3,(H3,27,28,29,30,31,34)/t12-,13+/m1/s1
InChIKeyYDPPALIJLLJXCC-OLZOCXBDSA-N
XLogP4.05
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 134455294) is cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is Cc1cn(C)nc1-c1ccc(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3nc(C(F)F)[nH]c23)c(S(C)(=O)=O)c1.
What is the InChIKey of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is YDPPALIJLLJXCC-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H22F3N7O3S/c1-10-9-33(2)32-18(10)11-4-5-14(16(6-11)37(3,35)36)27-15-8-17(29-23(34)12-7-13(12)24)28-21-19(15)30-22(31-21)20(25)26/h4-6,8-9,12-13,20H,7H2,1-3H3,(H3,27,28,29,30,31,34)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(1,4-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).