(2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide

C23H21F3N6OS — CID 73353866

IUPAC(2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
SMILESO=C(Nc1cc(-c2ccncc2)nn1CC(F)(F)F)[C@H](Cc1ccccc1)NCc1cncs1
InChIInChI=1S/C23H21F3N6OS/c24-23(25,26)14-32-21(11-19(31-32)17-6-8-27-9-7-17)30-22(33)20(10-16-4-2-1-3-5-16)29-13-18-12-28-15-34-18/h1-9,11-12,15,20,29H,10,13-14H2,(H,30,33)/t20-/m0/s1
InChIKeyGVFUZJXZIYAQAP-FQEVSTJZSA-N
MW486.52 g/mol
LogP4.30
Rot. Bonds9

About (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide

(2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide (PubChem CID 73353866) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
PubChem CID73353866
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC Name(2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
SMILESO=C(Nc1cc(-c2ccncc2)nn1CC(F)(F)F)[C@H](Cc1ccccc1)NCc1cncs1
InChIInChI=1S/C23H21F3N6OS/c24-23(25,26)14-32-21(11-19(31-32)17-6-8-27-9-7-17)30-22(33)20(10-16-4-2-1-3-5-16)29-13-18-12-28-15-34-18/h1-9,11-12,15,20,29H,10,13-14H2,(H,30,33)/t20-/m0/s1
InChIKeyGVFUZJXZIYAQAP-FQEVSTJZSA-N
XLogP4.30
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide (CID 73353866) is (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide is O=C(Nc1cc(-c2ccncc2)nn1CC(F)(F)F)[C@H](Cc1ccccc1)NCc1cncs1.
What is the InChIKey of (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide?
The InChIKey is GVFUZJXZIYAQAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c24-23(25,26)14-32-21(11-19(31-32)17-6-8-27-9-7-17)30-22(33)20(10-16-4-2-1-3-5-16)29-13-18-12-28-15-34-18/h1-9,11-12,15,20,29H,10,13-14H2,(H,30,33)/t20-/m0/s1.
What are the key properties of (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide?
(2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide has a molecular weight of 486.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 73353866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).