N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine

C16H15ClF3N7 — CID 168894007

IUPACN-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nnc4c(Cl)nccn34)C2)nc1
InChIInChI=1S/C16H15ClF3N7/c17-12-14-26-25-13(27(14)5-4-21-12)9-2-1-3-11(6-9)24-15-22-7-10(8-23-15)16(18,19)20/h4-5,7-9,11H,1-3,6H2,(H,22,23,24)/t9-,11+/m0/s1
InChIKeyDDGAKUJWKGNRJB-GXSJLCMTSA-N
MW397.79 g/mol
LogP3.72
Rot. Bonds3

About N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168894007) has the molecular formula C16H15ClF3N7 and a molecular weight of 397.79 g/mol. Its IUPAC name is N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168894007
Molecular FormulaC16H15ClF3N7
Molecular Weight397.79 g/mol
Exact Mass397.10
IUPAC NameN-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nnc4c(Cl)nccn34)C2)nc1
InChIInChI=1S/C16H15ClF3N7/c17-12-14-26-25-13(27(14)5-4-21-12)9-2-1-3-11(6-9)24-15-22-7-10(8-23-15)16(18,19)20/h4-5,7-9,11H,1-3,6H2,(H,22,23,24)/t9-,11+/m0/s1
InChIKeyDDGAKUJWKGNRJB-GXSJLCMTSA-N
XLogP3.72
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 168894007) is N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@@H]2CCC[C@H](c3nnc4c(Cl)nccn34)C2)nc1.
What is the InChIKey of N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DDGAKUJWKGNRJB-GXSJLCMTSA-N. The full InChI is InChI=1S/C16H15ClF3N7/c17-12-14-26-25-13(27(14)5-4-21-12)9-2-1-3-11(6-9)24-15-22-7-10(8-23-15)16(18,19)20/h4-5,7-9,11H,1-3,6H2,(H,22,23,24)/t9-,11+/m0/s1.
What are the key properties of N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 397.79 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168894007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).