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

C32H29FN6O4 — CID 54771273

IUPAC4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O4/c1-2-43-28-15-23(31(42)38-18-26(40)19-38)9-13-27(28)35-32-36-29-14-10-24(17-39(29)37-32)21-5-7-22(8-6-21)30(41)34-16-20-3-11-25(33)12-4-20/h3-15,17,26,40H,2,16,18-19H2,1H3,(H,34,41)(H,35,37)
InChIKeyDUYXWTJCSAKZDW-UHFFFAOYSA-N
MW580.62 g/mol
LogP4.42
Rot. Bonds9

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

4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54771273) has the molecular formula C32H29FN6O4 and a molecular weight of 580.62 g/mol. Its IUPAC name is 4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54771273
Molecular FormulaC32H29FN6O4
Molecular Weight580.62 g/mol
Exact Mass580.22
IUPAC Name4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O4/c1-2-43-28-15-23(31(42)38-18-26(40)19-38)9-13-27(28)35-32-36-29-14-10-24(17-39(29)37-32)21-5-7-22(8-6-21)30(41)34-16-20-3-11-25(33)12-4-20/h3-15,17,26,40H,2,16,18-19H2,1H3,(H,34,41)(H,35,37)
InChIKeyDUYXWTJCSAKZDW-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54771273) is 4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-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-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is CCOc1cc(C(=O)N2CC(O)C2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is DUYXWTJCSAKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O4/c1-2-43-28-15-23(31(42)38-18-26(40)19-38)9-13-27(28)35-32-36-29-14-10-24(17-39(29)37-32)21-5-7-22(8-6-21)30(41)34-16-20-3-11-25(33)12-4-20/h3-15,17,26,40H,2,16,18-19H2,1H3,(H,34,41)(H,35,37).
What are the key properties of 4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 580.62 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-ethoxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 54771273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).