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

C31H26F2N6O3 — CID 54771713

IUPAC4-[2-[2-fluoro-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4F)nn3c2)cc1
InChIInChI=1S/C31H26F2N6O3/c32-25-9-1-20(2-10-25)18-34-29(40)22-5-3-21(4-6-22)24-8-12-28-36-31(37-39(28)19-24)35-27-11-7-23(17-26(27)33)30(41)38-13-15-42-16-14-38/h1-12,17,19H,13-16,18H2,(H,34,40)(H,35,37)
InChIKeyHCDBNLRJQKERFJ-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.82
Rot. Bonds7

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

4-[2-[2-fluoro-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54771713) has the molecular formula C31H26F2N6O3 and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[2-[2-fluoro-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-fluoro-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54771713
Molecular FormulaC31H26F2N6O3
Molecular Weight568.58 g/mol
Exact Mass568.20
IUPAC Name4-[2-[2-fluoro-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4F)nn3c2)cc1
InChIInChI=1S/C31H26F2N6O3/c32-25-9-1-20(2-10-25)18-34-29(40)22-5-3-21(4-6-22)24-8-12-28-36-31(37-39(28)19-24)35-27-11-7-23(17-26(27)33)30(41)38-13-15-42-16-14-38/h1-12,17,19H,13-16,18H2,(H,34,40)(H,35,37)
InChIKeyHCDBNLRJQKERFJ-UHFFFAOYSA-N
XLogP4.82
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-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-fluoro-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54771713) is 4-[2-[2-fluoro-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-fluoro-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-fluoro-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(NCc1ccc(F)cc1)c1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4F)nn3c2)cc1.
What is the InChIKey of 4-[2-[2-fluoro-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is HCDBNLRJQKERFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O3/c32-25-9-1-20(2-10-25)18-34-29(40)22-5-3-21(4-6-22)24-8-12-28-36-31(37-39(28)19-24)35-27-11-7-23(17-26(27)33)30(41)38-13-15-42-16-14-38/h1-12,17,19H,13-16,18H2,(H,34,40)(H,35,37).
What are the key properties of 4-[2-[2-fluoro-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[2-fluoro-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 568.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-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 54771713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).