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

C33H29F4N7O3 — CID 71598749

IUPAC(2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESN[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCCC5)cc4OCC(F)(F)F)nn3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H29F4N7O3/c34-24-9-3-21(4-10-24)29(38)30(45)39-25-11-5-20(6-12-25)23-8-14-28-41-32(42-44(28)18-23)40-26-13-7-22(31(46)43-15-1-2-16-43)17-27(26)47-19-33(35,36)37/h3-14,17-18,29H,1-2,15-16,19,38H2,(H,39,45)(H,40,42)/t29-/m1/s1
InChIKeyZHCVVHFWGZDPIT-GDLZYMKVSA-N
MW647.63 g/mol
LogP6.09
Rot. Bonds9

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

(2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 71598749) has the molecular formula C33H29F4N7O3 and a molecular weight of 647.63 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
PubChem CID71598749
Molecular FormulaC33H29F4N7O3
Molecular Weight647.63 g/mol
Exact Mass647.23
IUPAC Name(2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESN[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCCC5)cc4OCC(F)(F)F)nn3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C33H29F4N7O3/c34-24-9-3-21(4-10-24)29(38)30(45)39-25-11-5-20(6-12-25)23-8-14-28-41-32(42-44(28)18-23)40-26-13-7-22(31(46)43-15-1-2-16-43)17-27(26)47-19-33(35,36)37/h3-14,17-18,29H,1-2,15-16,19,38H2,(H,39,45)(H,40,42)/t29-/m1/s1
InChIKeyZHCVVHFWGZDPIT-GDLZYMKVSA-N
XLogP6.09
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The IUPAC name of (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 71598749) is (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.
What is the SMILES notation for (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The canonical SMILES for (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is N[C@@H](C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCCC5)cc4OCC(F)(F)F)nn3c2)cc1)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The InChIKey is ZHCVVHFWGZDPIT-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H29F4N7O3/c34-24-9-3-21(4-10-24)29(38)30(45)39-25-11-5-20(6-12-25)23-8-14-28-41-32(42-44(28)18-23)40-26-13-7-22(31(46)43-15-1-2-16-43)17-27(26)47-19-33(35,36)37/h3-14,17-18,29H,1-2,15-16,19,38H2,(H,39,45)(H,40,42)/t29-/m1/s1.
What are the key properties of (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
(2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 647.63 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-fluorophenyl)-N-[4-[2-[4-(pyrrolidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 71598749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).