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

C33H29F3N6O4 — CID 54771714

IUPAC4-[2-[2-(2,2-difluoroethoxy)-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)cc4OCC(F)F)nn3c2)cc1
InChIInChI=1S/C33H29F3N6O4/c34-26-9-1-21(2-10-26)18-37-31(43)23-5-3-22(4-6-23)25-8-12-30-39-33(40-42(30)19-25)38-27-11-7-24(17-28(27)46-20-29(35)36)32(44)41-13-15-45-16-14-41/h1-12,17,19,29H,13-16,18,20H2,(H,37,43)(H,38,40)
InChIKeyLUXPWIQHOOJSSC-UHFFFAOYSA-N
MW630.63 g/mol
LogP5.33
Rot. Bonds10

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

4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54771714) has the molecular formula C33H29F3N6O4 and a molecular weight of 630.63 g/mol. Its IUPAC name is 4-[2-[2-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54771714
Molecular FormulaC33H29F3N6O4
Molecular Weight630.63 g/mol
Exact Mass630.22
IUPAC Name4-[2-[2-(2,2-difluoroethoxy)-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)cc4OCC(F)F)nn3c2)cc1
InChIInChI=1S/C33H29F3N6O4/c34-26-9-1-21(2-10-26)18-37-31(43)23-5-3-22(4-6-23)25-8-12-30-39-33(40-42(30)19-25)38-27-11-7-24(17-28(27)46-20-29(35)36)32(44)41-13-15-45-16-14-41/h1-12,17,19,29H,13-16,18,20H2,(H,37,43)(H,38,40)
InChIKeyLUXPWIQHOOJSSC-UHFFFAOYSA-N
XLogP5.33
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54771714) is 4-[2-[2-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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)cc4OCC(F)F)nn3c2)cc1.
What is the InChIKey of 4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is LUXPWIQHOOJSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O4/c34-26-9-1-21(2-10-26)18-37-31(43)23-5-3-22(4-6-23)25-8-12-30-39-33(40-42(30)19-25)38-27-11-7-24(17-28(27)46-20-29(35)36)32(44)41-13-15-45-16-14-41/h1-12,17,19,29H,13-16,18,20H2,(H,37,43)(H,38,40).
What are the key properties of 4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[2-(2,2-difluoroethoxy)-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 630.63 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,2-difluoroethoxy)-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 54771714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).