2-(4-fluorophenyl)-N-[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]phenyl]acetamide

C33H29FN6O4 — CID 54769502

IUPAC2-(4-fluorophenyl)-N-[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]phenyl]acetamide
SMILESCOc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H29FN6O4/c1-43-28-15-23(31(42)39-17-33(18-39)19-44-20-33)6-12-27(28)36-32-37-29-13-7-24(16-40(29)38-32)22-4-10-26(11-5-22)35-30(41)14-21-2-8-25(34)9-3-21/h2-13,15-16H,14,17-20H2,1H3,(H,35,41)(H,36,38)
InChIKeyRRLLPEUJXBWXEF-UHFFFAOYSA-N
MW592.63 g/mol
LogP4.94
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[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]phenyl]acetamide

2-(4-fluorophenyl)-N-[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]phenyl]acetamide (PubChem CID 54769502) has the molecular formula C33H29FN6O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[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]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[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]phenyl]acetamide
PubChem CID54769502
Molecular FormulaC33H29FN6O4
Molecular Weight592.63 g/mol
Exact Mass592.22
IUPAC Name2-(4-fluorophenyl)-N-[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]phenyl]acetamide
SMILESCOc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H29FN6O4/c1-43-28-15-23(31(42)39-17-33(18-39)19-44-20-33)6-12-27(28)36-32-37-29-13-7-24(16-40(29)38-32)22-4-10-26(11-5-22)35-30(41)14-21-2-8-25(34)9-3-21/h2-13,15-16H,14,17-20H2,1H3,(H,35,41)(H,36,38)
InChIKeyRRLLPEUJXBWXEF-UHFFFAOYSA-N
XLogP4.94
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[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]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[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]phenyl]acetamide (CID 54769502) is 2-(4-fluorophenyl)-N-[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]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[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]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[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]phenyl]acetamide is COc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[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]phenyl]acetamide?
The InChIKey is RRLLPEUJXBWXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O4/c1-43-28-15-23(31(42)39-17-33(18-39)19-44-20-33)6-12-27(28)36-32-37-29-13-7-24(16-40(29)38-32)22-4-10-26(11-5-22)35-30(41)14-21-2-8-25(34)9-3-21/h2-13,15-16H,14,17-20H2,1H3,(H,35,41)(H,36,38).
What are the key properties of 2-(4-fluorophenyl)-N-[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]phenyl]acetamide?
2-(4-fluorophenyl)-N-[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]phenyl]acetamide has a molecular weight of 592.63 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[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]phenyl]acetamide is sourced from PubChem (CID 54769502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).