2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

C29H27F3N6O4 — CID 168678852

IUPAC2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccc(OC(F)F)cc2)c2ccccc2F)n3CC)cn1
InChIInChI=1S/C29H27F3N6O4/c1-4-37-16-18(15-33-37)34-25(39)20-14-23-24(35-26(20)41-3)36-27(38(23)5-2)29(40,21-8-6-7-9-22(21)30)17-10-12-19(13-11-17)42-28(31)32/h6-16,28,40H,4-5H2,1-3H3,(H,34,39)
InChIKeyAVWOUIZIRHJPLB-UHFFFAOYSA-N
MW580.57 g/mol
LogP4.95
Rot. Bonds10

About 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide

2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 168678852) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
PubChem CID168678852
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccc(OC(F)F)cc2)c2ccccc2F)n3CC)cn1
InChIInChI=1S/C29H27F3N6O4/c1-4-37-16-18(15-33-37)34-25(39)20-14-23-24(35-26(20)41-3)36-27(38(23)5-2)29(40,21-8-6-7-9-22(21)30)17-10-12-19(13-11-17)42-28(31)32/h6-16,28,40H,4-5H2,1-3H3,(H,34,39)
InChIKeyAVWOUIZIRHJPLB-UHFFFAOYSA-N
XLogP4.95
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide (CID 168678852) is 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccc(OC(F)F)cc2)c2ccccc2F)n3CC)cn1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is AVWOUIZIRHJPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-4-37-16-18(15-33-37)34-25(39)20-14-23-24(35-26(20)41-3)36-27(38(23)5-2)29(40,21-8-6-7-9-22(21)30)17-10-12-19(13-11-17)42-28(31)32/h6-16,28,40H,4-5H2,1-3H3,(H,34,39).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide?
2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)-5-methoxyimidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 168678852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).