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

C33H29F3N6O4 — CID 54770144

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)F)nn3c2)cc1
InChIInChI=1S/C33H29F3N6O4/c34-25-7-1-21(2-8-25)17-31(43)37-26-9-3-22(4-10-26)24-6-12-30-39-33(40-42(30)19-24)38-27-11-5-23(18-28(27)46-20-29(35)36)32(44)41-13-15-45-16-14-41/h1-12,18-19,29H,13-17,20H2,(H,37,43)(H,38,40)
InChIKeySSNNNARGPHCVRR-UHFFFAOYSA-N
MW630.63 g/mol
LogP5.58
Rot. Bonds10

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

N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 54770144) has the molecular formula C33H29F3N6O4 and a molecular weight of 630.63 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID54770144
Molecular FormulaC33H29F3N6O4
Molecular Weight630.63 g/mol
Exact Mass630.22
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)F)nn3c2)cc1
InChIInChI=1S/C33H29F3N6O4/c34-25-7-1-21(2-8-25)17-31(43)37-26-9-3-22(4-10-26)24-6-12-30-39-33(40-42(30)19-24)38-27-11-5-23(18-28(27)46-20-29(35)36)32(44)41-13-15-45-16-14-41/h1-12,18-19,29H,13-17,20H2,(H,37,43)(H,38,40)
InChIKeySSNNNARGPHCVRR-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 54770144) is N-[4-[2-[2-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4OCC(F)F)nn3c2)cc1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is SSNNNARGPHCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O4/c34-25-7-1-21(2-8-25)17-31(43)37-26-9-3-22(4-10-26)24-6-12-30-39-33(40-42(30)19-24)38-27-11-5-23(18-28(27)46-20-29(35)36)32(44)41-13-15-45-16-14-41/h1-12,18-19,29H,13-17,20H2,(H,37,43)(H,38,40).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-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 630.63 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoroethoxy)-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 54770144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).