N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide

C32H29FN6O4 — CID 54769926

IUPACN-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O4/c1-2-43-28-16-22(31(42)38-18-26(40)19-38)7-13-27(28)35-32-36-29-14-8-23(17-39(29)37-32)21-5-11-25(12-6-21)34-30(41)15-20-3-9-24(33)10-4-20/h3-14,16-17,26,40H,2,15,18-19H2,1H3,(H,34,41)(H,35,37)
InChIKeyYMENSAVQKWPYJZ-UHFFFAOYSA-N
MW580.62 g/mol
LogP4.68
Rot. Bonds9

About N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide

N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 54769926) has the molecular formula C32H29FN6O4 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID54769926
Molecular FormulaC32H29FN6O4
Molecular Weight580.62 g/mol
Exact Mass580.22
IUPAC NameN-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O4/c1-2-43-28-16-22(31(42)38-18-26(40)19-38)7-13-27(28)35-32-36-29-14-8-23(17-39(29)37-32)21-5-11-25(12-6-21)34-30(41)15-20-3-9-24(33)10-4-20/h3-14,16-17,26,40H,2,15,18-19H2,1H3,(H,34,41)(H,35,37)
InChIKeyYMENSAVQKWPYJZ-UHFFFAOYSA-N
XLogP4.68
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 54769926) is N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is CCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is YMENSAVQKWPYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O4/c1-2-43-28-16-22(31(42)38-18-26(40)19-38)7-13-27(28)35-32-36-29-14-8-23(17-39(29)37-32)21-5-11-25(12-6-21)34-30(41)15-20-3-9-24(33)10-4-20/h3-14,16-17,26,40H,2,15,18-19H2,1H3,(H,34,41)(H,35,37).
What are the key properties of N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 580.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 54769926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).