5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide

C28H24ClF3N6O3 — CID 156855025

IUPAC5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2)c2ccc(OC(F)F)cc2F)n3CC)cn1
InChIInChI=1S/C28H24ClF3N6O3/c1-3-37-15-17(14-33-37)34-25(39)19-13-22-24(35-23(19)29)36-26(38(22)4-2)28(40,16-8-6-5-7-9-16)20-11-10-18(12-21(20)30)41-27(31)32/h5-15,27,40H,3-4H2,1-2H3,(H,34,39)
InChIKeySIDWQXCDGKXAGY-UHFFFAOYSA-N
MW584.99 g/mol
LogP5.60
Rot. Bonds9

About 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide

5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156855025) has the molecular formula C28H24ClF3N6O3 and a molecular weight of 584.99 g/mol. Its IUPAC name is 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID156855025
Molecular FormulaC28H24ClF3N6O3
Molecular Weight584.99 g/mol
Exact Mass584.16
IUPAC Name5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2)c2ccc(OC(F)F)cc2F)n3CC)cn1
InChIInChI=1S/C28H24ClF3N6O3/c1-3-37-15-17(14-33-37)34-25(39)19-13-22-24(35-23(19)29)36-26(38(22)4-2)28(40,16-8-6-5-7-9-16)20-11-10-18(12-21(20)30)41-27(31)32/h5-15,27,40H,3-4H2,1-2H3,(H,34,39)
InChIKeySIDWQXCDGKXAGY-UHFFFAOYSA-N
XLogP5.60
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide (CID 156855025) is 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2)c2ccc(OC(F)F)cc2F)n3CC)cn1.
What is the InChIKey of 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is SIDWQXCDGKXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O3/c1-3-37-15-17(14-33-37)34-25(39)19-13-22-24(35-23(19)29)36-26(38(22)4-2)28(40,16-8-6-5-7-9-16)20-11-10-18(12-21(20)30)41-27(31)32/h5-15,27,40H,3-4H2,1-2H3,(H,34,39).
What are the key properties of 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 584.99 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-hydroxy-phenylmethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156855025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).