4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

C32H26F2N6O3 — CID 54771712

IUPAC4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC6(COC6)C5)cc4F)nn3c2)cc1
InChIInChI=1S/C32H26F2N6O3/c33-25-9-1-20(2-10-25)14-35-29(41)22-5-3-21(4-6-22)24-8-12-28-37-31(38-40(28)15-24)36-27-11-7-23(13-26(27)34)30(42)39-16-32(17-39)18-43-19-32/h1-13,15H,14,16-19H2,(H,35,41)(H,36,38)
InChIKeyWVXDDUBKAWTMEW-UHFFFAOYSA-N
MW580.60 g/mol
LogP4.82
Rot. Bonds7

About 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54771712) has the molecular formula C32H26F2N6O3 and a molecular weight of 580.60 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54771712
Molecular FormulaC32H26F2N6O3
Molecular Weight580.60 g/mol
Exact Mass580.20
IUPAC Name4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC6(COC6)C5)cc4F)nn3c2)cc1
InChIInChI=1S/C32H26F2N6O3/c33-25-9-1-20(2-10-25)14-35-29(41)22-5-3-21(4-6-22)24-8-12-28-37-31(38-40(28)15-24)36-27-11-7-23(13-26(27)34)30(42)39-16-32(17-39)18-43-19-32/h1-13,15H,14,16-19H2,(H,35,41)(H,36,38)
InChIKeyWVXDDUBKAWTMEW-UHFFFAOYSA-N
XLogP4.82
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54771712) is 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC6(COC6)C5)cc4F)nn3c2)cc1.
What is the InChIKey of 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is WVXDDUBKAWTMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N6O3/c33-25-9-1-20(2-10-25)14-35-29(41)22-5-3-21(4-6-22)24-8-12-28-37-31(38-40(28)15-24)36-27-11-7-23(13-26(27)34)30(42)39-16-32(17-39)18-43-19-32/h1-13,15H,14,16-19H2,(H,35,41)(H,36,38).
What are the key properties of 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 580.60 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 54771712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).