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

C33H31FN6O4 — CID 54769038

IUPAC4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H31FN6O4/c1-2-44-29-19-25(32(42)39-15-17-43-18-16-39)9-13-28(29)36-33-37-30-14-10-26(21-40(30)38-33)23-5-7-24(8-6-23)31(41)35-20-22-3-11-27(34)12-4-22/h3-14,19,21H,2,15-18,20H2,1H3,(H,35,41)(H,36,38)
InChIKeyNVNBGTHTJJLHKF-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.08
Rot. Bonds9

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

4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54769038) has the molecular formula C33H31FN6O4 and a molecular weight of 594.65 g/mol. Its IUPAC name is 4-[2-[2-ethoxy-4-(morpholine-4-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-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54769038
Molecular FormulaC33H31FN6O4
Molecular Weight594.65 g/mol
Exact Mass594.24
IUPAC Name4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H31FN6O4/c1-2-44-29-19-25(32(42)39-15-17-43-18-16-39)9-13-28(29)36-33-37-30-14-10-26(21-40(30)38-33)23-5-7-24(8-6-23)31(41)35-20-22-3-11-27(34)12-4-22/h3-14,19,21H,2,15-18,20H2,1H3,(H,35,41)(H,36,38)
InChIKeyNVNBGTHTJJLHKF-UHFFFAOYSA-N
XLogP5.08
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-ethoxy-4-(morpholine-4-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-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54769038) is 4-[2-[2-ethoxy-4-(morpholine-4-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-(morpholine-4-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-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is NVNBGTHTJJLHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O4/c1-2-44-29-19-25(32(42)39-15-17-43-18-16-39)9-13-28(29)36-33-37-30-14-10-26(21-40(30)38-33)23-5-7-24(8-6-23)31(41)35-20-22-3-11-27(34)12-4-22/h3-14,19,21H,2,15-18,20H2,1H3,(H,35,41)(H,36,38).
What are the key properties of 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 594.65 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 54769038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).