1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C23H27F3N6O — CID 90367345

IUPAC1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESC[C@H](NC1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1)C1CC1
InChIInChI=1S/C23H27F3N6O/c1-13(14-2-3-14)29-18-8-9-20(15(10-18)11-27)32-12-19(21(28)33)22(31-32)30-17-6-4-16(5-7-17)23(24,25)26/h4-7,12-15,18,20,29H,2-3,8-10H2,1H3,(H2,28,33)(H,30,31)/t13-,15+,18?,20-/m0/s1
InChIKeyIJURGNQOZFJRRL-HGLQEFEMSA-N
MW460.50 g/mol
LogP4.37
Rot. Bonds7

About 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 90367345) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
PubChem CID90367345
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESC[C@H](NC1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1)C1CC1
InChIInChI=1S/C23H27F3N6O/c1-13(14-2-3-14)29-18-8-9-20(15(10-18)11-27)32-12-19(21(28)33)22(31-32)30-17-6-4-16(5-7-17)23(24,25)26/h4-7,12-15,18,20,29H,2-3,8-10H2,1H3,(H2,28,33)(H,30,31)/t13-,15+,18?,20-/m0/s1
InChIKeyIJURGNQOZFJRRL-HGLQEFEMSA-N
XLogP4.37
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 90367345) is 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is C[C@H](NC1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1)C1CC1.
What is the InChIKey of 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is IJURGNQOZFJRRL-HGLQEFEMSA-N. The full InChI is InChI=1S/C23H27F3N6O/c1-13(14-2-3-14)29-18-8-9-20(15(10-18)11-27)32-12-19(21(28)33)22(31-32)30-17-6-4-16(5-7-17)23(24,25)26/h4-7,12-15,18,20,29H,2-3,8-10H2,1H3,(H2,28,33)(H,30,31)/t13-,15+,18?,20-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).