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

C33H29FN6O4 — CID 54771040

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

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 54771040) has the molecular formula C33H29FN6O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
• PubChem CID: 54771040
• Molecular Formula: C33H29FN6O4
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
• SMILES: COc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C33H29FN6O4/c1-43-28-14-24(31(42)39-17-33(18-39)19-44-20-33)8-12-27(28)36-32-37-29-13-9-25(16-40(29)38-32)22-4-6-23(7-5-22)30(41)35-15-21-2-10-26(34)11-3-21/h2-14,16H,15,17-20H2,1H3,(H,35,41)(H,36,38)
• InChIKey: GMIIDQIQHSJQRJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 54771040) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is COc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?

The InChIKey is GMIIDQIQHSJQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O4/c1-43-28-14-24(31(42)39-17-33(18-39)19-44-20-33)8-12-27(28)36-32-37-29-13-9-25(16-40(29)38-32)22-4-6-23(7-5-22)30(41)35-15-21-2-10-26(34)11-3-21/h2-14,16H,15,17-20H2,1H3,(H,35,41)(H,36,38).

What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 592.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 54771040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).