4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile

C21H19F3N6OS — CID 118632921

IUPAC4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](N)C3)sc2-c2cnn(CC(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N6OS/c22-21(23,24)12-30-10-15(9-27-30)18-17(14-5-3-13(8-25)4-6-14)28-19(32-18)20(31)29-7-1-2-16(26)11-29/h3-6,9-10,16H,1-2,7,11-12,26H2/t16-/m1/s1
InChIKeyRSSUIMQJXWJYPA-MRXNPFEDSA-N
MW460.49 g/mol
LogP3.67
Rot. Bonds4

About 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 118632921) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID118632921
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](N)C3)sc2-c2cnn(CC(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N6OS/c22-21(23,24)12-30-10-15(9-27-30)18-17(14-5-3-13(8-25)4-6-14)28-19(32-18)20(31)29-7-1-2-16(26)11-29/h3-6,9-10,16H,1-2,7,11-12,26H2/t16-/m1/s1
InChIKeyRSSUIMQJXWJYPA-MRXNPFEDSA-N
XLogP3.67
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile (CID 118632921) is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](N)C3)sc2-c2cnn(CC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RSSUIMQJXWJYPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c22-21(23,24)12-30-10-15(9-27-30)18-17(14-5-3-13(8-25)4-6-14)28-19(32-18)20(31)29-7-1-2-16(26)11-29/h3-6,9-10,16H,1-2,7,11-12,26H2/t16-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 460.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 118632921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).