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

C21H21F3N6OS — CID 170262860

IUPAC4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(c2nc(C(=O)N3CCC[C@@H](N)C3)sc2-c2cnn(CC(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N6OS/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/h3,5,9-10,16H,1-2,4,6-7,11-12,26H2/t16-/m1/s1
InChIKeyZWIRPOMJNNJAHG-MRXNPFEDSA-N
MW462.50 g/mol
LogP3.76
Rot. Bonds4

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

4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 170262860) has the molecular formula C21H21F3N6OS and a molecular weight of 462.50 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]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID170262860
Molecular FormulaC21H21F3N6OS
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC Name4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(c2nc(C(=O)N3CCC[C@@H](N)C3)sc2-c2cnn(CC(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N6OS/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/h3,5,9-10,16H,1-2,4,6-7,11-12,26H2/t16-/m1/s1
InChIKeyZWIRPOMJNNJAHG-MRXNPFEDSA-N
XLogP3.76
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-(1,3-diazinane-1-carbonyl)-1,3-thiazol-4-yl]benzonitrile
CID 166968827
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 118633010
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 138745385
4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165869
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1,2-benzoxazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166015
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-pyrazolo[1,5-a]pyridin-5-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 171990542
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
[(3R)-3-aminopiperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 102983632
(3-aminopiperidin-1-yl)-(4-propylthiadiazol-5-yl)methanone
CID 65210383
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990539
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-imidazo[1,2-b]pyridazin-6-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166021

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]cyclohexa-1,3-diene-1-carbonitrile?
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]cyclohexa-1,3-diene-1-carbonitrile (CID 170262860) is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-diene-1-carbonitrile.
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]cyclohexa-1,3-diene-1-carbonitrile?
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]cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(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]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is ZWIRPOMJNNJAHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F3N6OS/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/h3,5,9-10,16H,1-2,4,6-7,11-12,26H2/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]cyclohexa-1,3-diene-1-carbonitrile?
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 462.50 g/mol, XLogP of 3.76, 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]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 170262860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).