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

C28H23ClF4N6O3 — CID 156855098

IUPAC5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2F)c2ccc(OC(F)F)cc2F)n3CC)cn1
InChIInChI=1S/C28H23ClF4N6O3/c1-3-38-14-15(13-34-38)35-25(40)17-12-22-24(36-23(17)29)37-26(39(22)4-2)28(41,18-7-5-6-8-20(18)30)19-10-9-16(11-21(19)31)42-27(32)33/h5-14,27,41H,3-4H2,1-2H3,(H,35,40)
InChIKeyIJTLDQIRHUNBGC-UHFFFAOYSA-N
MW602.98 g/mol
LogP5.74
Rot. Bonds9

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

5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 156855098) has the molecular formula C28H23ClF4N6O3 and a molecular weight of 602.98 g/mol. Its IUPAC name is 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID156855098
Molecular FormulaC28H23ClF4N6O3
Molecular Weight602.98 g/mol
Exact Mass602.15
IUPAC Name5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2F)c2ccc(OC(F)F)cc2F)n3CC)cn1
InChIInChI=1S/C28H23ClF4N6O3/c1-3-38-14-15(13-34-38)35-25(40)17-12-22-24(36-23(17)29)37-26(39(22)4-2)28(41,18-7-5-6-8-20(18)30)19-10-9-16(11-21(19)31)42-27(32)33/h5-14,27,41H,3-4H2,1-2H3,(H,35,40)
InChIKeyIJTLDQIRHUNBGC-UHFFFAOYSA-N
XLogP5.74
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.98
LogP ≤ 55.74
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]-(2-fluorophenyl)-hydroxymethyl]-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]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide (CID 156855098) is 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-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]-(2-fluorophenyl)-hydroxymethyl]-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]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2F)c2ccc(OC(F)F)cc2F)n3CC)cn1.
What is the InChIKey of 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is IJTLDQIRHUNBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF4N6O3/c1-3-38-14-15(13-34-38)35-25(40)17-12-22-24(36-23(17)29)37-26(39(22)4-2)28(41,18-7-5-6-8-20(18)30)19-10-9-16(11-21(19)31)42-27(32)33/h5-14,27,41H,3-4H2,1-2H3,(H,35,40).
What are the key properties of 5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
5-chloro-2-[[4-(difluoromethoxy)-2-fluorophenyl]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 602.98 g/mol, XLogP of 5.74, 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]-(2-fluorophenyl)-hydroxymethyl]-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 156855098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).