N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C23H22F2N6O2S — CID 134456189

IUPACN-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C23H22F2N6O2S/c1-10-11(2)34-23(26-10)13-6-7-14(16(8-13)33-3)27-15-9-17(29-22(32)12-4-5-12)28-20-18(15)30-21(31-20)19(24)25/h6-9,12,19H,4-5H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyNIVIHYPQFYFKRN-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.74
Rot. Bonds7

About N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456189) has the molecular formula C23H22F2N6O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134456189
Molecular FormulaC23H22F2N6O2S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC NameN-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C23H22F2N6O2S/c1-10-11(2)34-23(26-10)13-6-7-14(16(8-13)33-3)27-15-9-17(29-22(32)12-4-5-12)28-20-18(15)30-21(31-20)19(24)25/h6-9,12,19H,4-5H2,1-3H3,(H3,27,28,29,30,31,32)
InChIKeyNIVIHYPQFYFKRN-UHFFFAOYSA-N
XLogP5.74
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456189) is N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is NIVIHYPQFYFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2S/c1-10-11(2)34-23(26-10)13-6-7-14(16(8-13)33-3)27-15-9-17(29-22(32)12-4-5-12)28-20-18(15)30-21(31-20)19(24)25/h6-9,12,19H,4-5H2,1-3H3,(H3,27,28,29,30,31,32).
What are the key properties of N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 484.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).