N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C28H33F2N9O4S — CID 134455776

IUPACN-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(N(C)S(C)(=O)=O)c2)n(C)n1
InChIInChI=1S/C28H33F2N9O4S/c1-15-31-25(37(2)36-15)17-10-11-18(20(13-17)38(3)44(4,41)42)32-19-14-21(34-28(40)16-8-9-16)33-26-23(19)35-27(24(29)30)39(26)22-7-5-6-12-43-22/h10-11,13-14,16,22,24H,5-9,12H2,1-4H3,(H2,32,33,34,40)
InChIKeyACUDUAHHYHZTIZ-UHFFFAOYSA-N
MW629.69 g/mol
LogP4.66
Rot. Bonds9

About N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455776) has the molecular formula C28H33F2N9O4S and a molecular weight of 629.69 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455776
Molecular FormulaC28H33F2N9O4S
Molecular Weight629.69 g/mol
Exact Mass629.23
IUPAC NameN-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(N(C)S(C)(=O)=O)c2)n(C)n1
InChIInChI=1S/C28H33F2N9O4S/c1-15-31-25(37(2)36-15)17-10-11-18(20(13-17)38(3)44(4,41)42)32-19-14-21(34-28(40)16-8-9-16)33-26-23(19)35-27(24(29)30)39(26)22-7-5-6-12-43-22/h10-11,13-14,16,22,24H,5-9,12H2,1-4H3,(H2,32,33,34,40)
InChIKeyACUDUAHHYHZTIZ-UHFFFAOYSA-N
XLogP4.66
TPSA149.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455776) is N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1nc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4c3nc(C(F)F)n4C3CCCCO3)c(N(C)S(C)(=O)=O)c2)n(C)n1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is ACUDUAHHYHZTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N9O4S/c1-15-31-25(37(2)36-15)17-10-11-18(20(13-17)38(3)44(4,41)42)32-19-14-21(34-28(40)16-8-9-16)33-26-23(19)35-27(24(29)30)39(26)22-7-5-6-12-43-22/h10-11,13-14,16,22,24H,5-9,12H2,1-4H3,(H2,32,33,34,40).
What are the key properties of N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 629.69 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-[methyl(methylsulfonyl)amino]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).