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

C33H29FN6O3 — CID 54770579

IUPAC2-(4-fluorophenyl)-N-[4-[2-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H29FN6O3/c1-21-14-24(31(42)39-17-33(18-39)19-43-20-33)6-12-28(21)36-32-37-29-13-7-25(16-40(29)38-32)23-4-10-27(11-5-23)35-30(41)15-22-2-8-26(34)9-3-22/h2-14,16H,15,17-20H2,1H3,(H,35,41)(H,36,38)
InChIKeyJMQCFNSJPQGYIY-UHFFFAOYSA-N
MW576.63 g/mol
LogP5.24
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[4-[2-[2-methyl-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-methyl-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 54770579) has the molecular formula C33H29FN6O3 and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[2-methyl-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-methyl-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
PubChem CID54770579
Molecular FormulaC33H29FN6O3
Molecular Weight576.63 g/mol
Exact Mass576.23
IUPAC Name2-(4-fluorophenyl)-N-[4-[2-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCc1cc(C(=O)N2CC3(COC3)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H29FN6O3/c1-21-14-24(31(42)39-17-33(18-39)19-43-20-33)6-12-28(21)36-32-37-29-13-7-25(16-40(29)38-32)23-4-10-27(11-5-23)35-30(41)15-22-2-8-26(34)9-3-22/h2-14,16H,15,17-20H2,1H3,(H,35,41)(H,36,38)
InChIKeyJMQCFNSJPQGYIY-UHFFFAOYSA-N
XLogP5.24
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-N-[4-[2-[2-methyl-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methyl-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-methyl-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 54770579) is 2-(4-fluorophenyl)-N-[4-[2-[2-methyl-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-methyl-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-methyl-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is Cc1cc(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-methyl-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 JMQCFNSJPQGYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O3/c1-21-14-24(31(42)39-17-33(18-39)19-43-20-33)6-12-28(21)36-32-37-29-13-7-25(16-40(29)38-32)23-4-10-27(11-5-23)35-30(41)15-22-2-8-26(34)9-3-22/h2-14,16H,15,17-20H2,1H3,(H,35,41)(H,36,38).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[2-methyl-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-methyl-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 576.63 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[2-[2-methyl-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 54770579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).