1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide

C27H25F2N6OP — CID 170131711

IUPAC1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2F)nc(C(c2ccccc2F)c2ccccc2P)n3CC)cn1
InChIInChI=1S/C27H25F2N6OP/c1-3-34-15-16(14-30-34)31-27(36)19-13-21-25(32-24(19)29)33-26(35(21)4-2)23(17-9-5-7-11-20(17)28)18-10-6-8-12-22(18)37/h5-15,23H,3-4,37H2,1-2H3,(H,31,36)
InChIKeyONAKWPOZEXIIDJ-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.88
Rot. Bonds7

About 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide

1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 170131711) has the molecular formula C27H25F2N6OP and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID170131711
Molecular FormulaC27H25F2N6OP
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC Name1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2F)nc(C(c2ccccc2F)c2ccccc2P)n3CC)cn1
InChIInChI=1S/C27H25F2N6OP/c1-3-34-15-16(14-30-34)31-27(36)19-13-21-25(32-24(19)29)33-26(35(21)4-2)23(17-9-5-7-11-20(17)28)18-10-6-8-12-22(18)37/h5-15,23H,3-4,37H2,1-2H3,(H,31,36)
InChIKeyONAKWPOZEXIIDJ-UHFFFAOYSA-N
XLogP4.88
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 170131711) is 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2F)nc(C(c2ccccc2F)c2ccccc2P)n3CC)cn1.
What is the InChIKey of 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is ONAKWPOZEXIIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N6OP/c1-3-34-15-16(14-30-34)31-27(36)19-13-21-25(32-24(19)29)33-26(35(21)4-2)23(17-9-5-7-11-20(17)28)18-10-6-8-12-22(18)37/h5-15,23H,3-4,37H2,1-2H3,(H,31,36).
What are the key properties of 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?
1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 518.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-ethylpyrazol-4-yl)-5-fluoro-2-[(2-fluorophenyl)-(2-phosphanylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 170131711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).