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

C27H28F3N7O4S — CID 134455747

IUPACcis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1cncc1-c1ccc(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C27H28F3N7O4S/c1-36-13-31-12-19(36)14-6-7-17(20(9-14)42(2,39)40)32-18-11-21(34-27(38)15-10-16(15)28)33-25-23(18)35-26(24(29)30)37(25)22-5-3-4-8-41-22/h6-7,9,11-13,15-16,22,24H,3-5,8,10H2,1-2H3,(H2,32,33,34,38)/t15-,16+,22?/m1/s1
InChIKeyACWDVUNDODHDDF-JWQBTQOVSA-N
MW603.63 g/mol
LogP4.91
Rot. Bonds8

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

cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134455747) has the molecular formula C27H28F3N7O4S and a molecular weight of 603.63 g/mol. Its IUPAC name is cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID134455747
Molecular FormulaC27H28F3N7O4S
Molecular Weight603.63 g/mol
Exact Mass603.19
IUPAC Namecis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1cncc1-c1ccc(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C27H28F3N7O4S/c1-36-13-31-12-19(36)14-6-7-17(20(9-14)42(2,39)40)32-18-11-21(34-27(38)15-10-16(15)28)33-25-23(18)35-26(24(29)30)37(25)22-5-3-4-8-41-22/h6-7,9,11-13,15-16,22,24H,3-5,8,10H2,1-2H3,(H2,32,33,34,38)/t15-,16+,22?/m1/s1
InChIKeyACWDVUNDODHDDF-JWQBTQOVSA-N
XLogP4.91
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 134455747) is cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-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-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is Cn1cncc1-c1ccc(Nc2cc(NC(=O)[C@@H]3C[C@@H]3F)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1.
What is the InChIKey of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is ACWDVUNDODHDDF-JWQBTQOVSA-N. The full InChI is InChI=1S/C27H28F3N7O4S/c1-36-13-31-12-19(36)14-6-7-17(20(9-14)42(2,39)40)32-18-11-21(34-27(38)15-10-16(15)28)33-25-23(18)35-26(24(29)30)37(25)22-5-3-4-8-41-22/h6-7,9,11-13,15-16,22,24H,3-5,8,10H2,1-2H3,(H2,32,33,34,38)/t15-,16+,22?/m1/s1.
What are the key properties of cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 603.63 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).