N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C27H29F2N7O4S — CID 134455702

IUPACN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCn1cncc1-c1ccc(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C27H29F2N7O4S/c1-35-14-30-13-19(35)16-8-9-17(20(11-16)41(2,38)39)31-18-12-21(33-27(37)15-6-7-15)32-25-23(18)34-26(24(28)29)36(25)22-5-3-4-10-40-22/h8-9,11-15,22,24H,3-7,10H2,1-2H3,(H2,31,32,33,37)
InChIKeyOOZFXJUVLGVSFD-UHFFFAOYSA-N
MW585.64 g/mol
LogP4.96
Rot. Bonds8

About N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455702) has the molecular formula C27H29F2N7O4S and a molecular weight of 585.64 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455702
Molecular FormulaC27H29F2N7O4S
Molecular Weight585.64 g/mol
Exact Mass585.20
IUPAC NameN-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCn1cncc1-c1ccc(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1
InChIInChI=1S/C27H29F2N7O4S/c1-35-14-30-13-19(35)16-8-9-17(20(11-16)41(2,38)39)31-18-12-21(33-27(37)15-6-7-15)32-25-23(18)34-26(24(28)29)36(25)22-5-3-4-10-40-22/h8-9,11-15,22,24H,3-7,10H2,1-2H3,(H2,31,32,33,37)
InChIKeyOOZFXJUVLGVSFD-UHFFFAOYSA-N
XLogP4.96
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455702) is N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cn1cncc1-c1ccc(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3C2CCCCO2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is OOZFXJUVLGVSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O4S/c1-35-14-30-13-19(35)16-8-9-17(20(11-16)41(2,38)39)31-18-12-21(33-27(37)15-6-7-15)32-25-23(18)34-26(24(28)29)36(25)22-5-3-4-10-40-22/h8-9,11-15,22,24H,3-7,10H2,1-2H3,(H2,31,32,33,37).
What are the key properties of N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 585.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[4-(3-methylimidazol-4-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).