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

C33H31FN6O4 — CID 54772171

IUPACN-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H31FN6O4/c1-2-44-29-20-24(32(42)39-15-17-43-18-16-39)7-13-28(29)36-33-37-30-14-8-25(21-40(30)38-33)23-5-11-27(12-6-23)35-31(41)19-22-3-9-26(34)10-4-22/h3-14,20-21H,2,15-19H2,1H3,(H,35,41)(H,36,38)
InChIKeyHZLQNYJXQKWWBQ-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.33
Rot. Bonds9

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

N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 54772171) has the molecular formula C33H31FN6O4 and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[4-[2-[2-ethoxy-4-(morpholine-4-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-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID54772171
Molecular FormulaC33H31FN6O4
Molecular Weight594.65 g/mol
Exact Mass594.24
IUPAC NameN-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H31FN6O4/c1-2-44-29-20-24(32(42)39-15-17-43-18-16-39)7-13-28(29)36-33-37-30-14-8-25(21-40(30)38-33)23-5-11-27(12-6-23)35-31(41)19-22-3-9-26(34)10-4-22/h3-14,20-21H,2,15-19H2,1H3,(H,35,41)(H,36,38)
InChIKeyHZLQNYJXQKWWBQ-UHFFFAOYSA-N
XLogP5.33
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 ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-ethoxy-4-(morpholine-4-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-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 54772171) is N-[4-[2-[2-ethoxy-4-(morpholine-4-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-(morpholine-4-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-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is HZLQNYJXQKWWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O4/c1-2-44-29-20-24(32(42)39-15-17-43-18-16-39)7-13-28(29)36-33-37-30-14-8-25(21-40(30)38-33)23-5-11-27(12-6-23)35-31(41)19-22-3-9-26(34)10-4-22/h3-14,20-21H,2,15-19H2,1H3,(H,35,41)(H,36,38).
What are the key properties of N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 594.65 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 54772171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).