4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide

C23H21ClF3N7O — CID 165161626

IUPAC4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESN#CC1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)NCC(F)(F)F)cc4)n3)cn2)CC1
InChIInChI=1S/C23H21ClF3N7O/c24-19-11-29-22(32-17-10-31-34(12-17)18-7-1-14(9-28)2-8-18)33-20(19)15-3-5-16(6-4-15)21(35)30-13-23(25,26)27/h3-6,10-12,14,18H,1-2,7-8,13H2,(H,30,35)(H,29,32,33)
InChIKeyWBIKIHJTFWKDKD-UHFFFAOYSA-N
MW503.92 g/mol
LogP5.28
Rot. Bonds6

About 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 165161626) has the molecular formula C23H21ClF3N7O and a molecular weight of 503.92 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID165161626
Molecular FormulaC23H21ClF3N7O
Molecular Weight503.92 g/mol
Exact Mass503.14
IUPAC Name4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESN#CC1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)NCC(F)(F)F)cc4)n3)cn2)CC1
InChIInChI=1S/C23H21ClF3N7O/c24-19-11-29-22(32-17-10-31-34(12-17)18-7-1-14(9-28)2-8-18)33-20(19)15-3-5-16(6-4-15)21(35)30-13-23(25,26)27/h3-6,10-12,14,18H,1-2,7-8,13H2,(H,30,35)(H,29,32,33)
InChIKeyWBIKIHJTFWKDKD-UHFFFAOYSA-N
XLogP5.28
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 165161626) is 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide is N#CC1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)NCC(F)(F)F)cc4)n3)cn2)CC1.
What is the InChIKey of 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WBIKIHJTFWKDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N7O/c24-19-11-29-22(32-17-10-31-34(12-17)18-7-1-14(9-28)2-8-18)33-20(19)15-3-5-16(6-4-15)21(35)30-13-23(25,26)27/h3-6,10-12,14,18H,1-2,7-8,13H2,(H,30,35)(H,29,32,33).
What are the key properties of 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 503.92 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 165161626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).