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

C22H20F2N6O3S2 — CID 134455415

IUPACN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)s1
InChIInChI=1S/C22H20F2N6O3S2/c1-10-9-25-22(34-10)12-5-6-13(15(7-12)35(2,32)33)26-14-8-16(28-21(31)11-3-4-11)27-19-17(14)29-20(30-19)18(23)24/h5-9,11,18H,3-4H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyIKKGZSRLXLYERW-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.82
Rot. Bonds7

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

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455415) has the molecular formula C22H20F2N6O3S2 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455415
Molecular FormulaC22H20F2N6O3S2
Molecular Weight518.57 g/mol
Exact Mass518.10
IUPAC NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)s1
InChIInChI=1S/C22H20F2N6O3S2/c1-10-9-25-22(34-10)12-5-6-13(15(7-12)35(2,32)33)26-14-8-16(28-21(31)11-3-4-11)27-19-17(14)29-20(30-19)18(23)24/h5-9,11,18H,3-4H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyIKKGZSRLXLYERW-UHFFFAOYSA-N
XLogP4.82
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455415) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1cnc(-c2ccc(Nc3cc(NC(=O)C4CC4)nc4nc(C(F)F)[nH]c34)c(S(C)(=O)=O)c2)s1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is IKKGZSRLXLYERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3S2/c1-10-9-25-22(34-10)12-5-6-13(15(7-12)35(2,32)33)26-14-8-16(28-21(31)11-3-4-11)27-19-17(14)29-20(30-19)18(23)24/h5-9,11,18H,3-4H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 518.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).