(2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide

C32H26F5N7O3 — CID 71598664

IUPAC(2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESN[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC(F)C5)cc4OCC(F)(F)F)nn3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H26F5N7O3/c33-22-7-1-19(2-8-22)28(38)29(45)39-24-9-3-18(4-10-24)21-6-12-27-41-31(42-44(27)14-21)40-25-11-5-20(30(46)43-15-23(34)16-43)13-26(25)47-17-32(35,36)37/h1-14,23,28H,15-17,38H2,(H,39,45)(H,40,42)/t28-/m1/s1
InChIKeyKNFACTVCWZANEW-MUUNZHRXSA-N
MW651.60 g/mol
LogP5.65
Rot. Bonds9

About (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide

(2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 71598664) has the molecular formula C32H26F5N7O3 and a molecular weight of 651.60 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID71598664
Molecular FormulaC32H26F5N7O3
Molecular Weight651.60 g/mol
Exact Mass651.20
IUPAC Name(2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESN[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC(F)C5)cc4OCC(F)(F)F)nn3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H26F5N7O3/c33-22-7-1-19(2-8-22)28(38)29(45)39-24-9-3-18(4-10-24)21-6-12-27-41-31(42-44(27)14-21)40-25-11-5-20(30(46)43-15-23(34)16-43)13-26(25)47-17-32(35,36)37/h1-14,23,28H,15-17,38H2,(H,39,45)(H,40,42)/t28-/m1/s1
InChIKeyKNFACTVCWZANEW-MUUNZHRXSA-N
XLogP5.65
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.60
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 71598664) is (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is N[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC(F)C5)cc4OCC(F)(F)F)nn3c2)cc1)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is KNFACTVCWZANEW-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H26F5N7O3/c33-22-7-1-19(2-8-22)28(38)29(45)39-24-9-3-18(4-10-24)21-6-12-27-41-31(42-44(27)14-21)40-25-11-5-20(30(46)43-15-23(34)16-43)13-26(25)47-17-32(35,36)37/h1-14,23,28H,15-17,38H2,(H,39,45)(H,40,42)/t28-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
(2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 651.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 71598664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).