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

C22H20F2N6O2S — CID 134456042

IUPACN-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)cccc1-c1nc(C)cs1
InChIInChI=1S/C22H20F2N6O2S/c1-10-9-33-22(25-10)12-4-3-5-13(17(12)32-2)26-14-8-15(28-21(31)11-6-7-11)27-19-16(14)29-20(30-19)18(23)24/h3-5,8-9,11,18H,6-7H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyMVUYAMCBWXSXLD-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.43
Rot. Bonds7

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

N-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456042) has the molecular formula C22H20F2N6O2S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134456042
Molecular FormulaC22H20F2N6O2S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC NameN-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)cccc1-c1nc(C)cs1
InChIInChI=1S/C22H20F2N6O2S/c1-10-9-33-22(25-10)12-4-3-5-13(17(12)32-2)26-14-8-15(28-21(31)11-6-7-11)27-19-16(14)29-20(30-19)18(23)24/h3-5,8-9,11,18H,6-7H2,1-2H3,(H3,26,27,28,29,30,31)
InChIKeyMVUYAMCBWXSXLD-UHFFFAOYSA-N
XLogP5.43
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.43
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-[2-methoxy-3-(4-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-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456042) is N-[2-(difluoromethyl)-7-[2-methoxy-3-(4-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-methoxy-3-(4-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-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nc3nc(C(F)F)[nH]c23)cccc1-c1nc(C)cs1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is MVUYAMCBWXSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S/c1-10-9-33-22(25-10)12-4-3-5-13(17(12)32-2)26-14-8-15(28-21(31)11-6-7-11)27-19-16(14)29-20(30-19)18(23)24/h3-5,8-9,11,18H,6-7H2,1-2H3,(H3,26,27,28,29,30,31).
What are the key properties of N-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 470.51 g/mol, XLogP of 5.43, 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-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).