1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C22H27F3N6O — CID 90367370

IUPAC1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(C)N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C22H27F3N6O/c1-21(2,3)29-16-8-9-18(13(10-16)11-26)31-12-17(19(27)32)20(30-31)28-15-6-4-14(5-7-15)22(23,24)25/h4-7,12-13,16,18,29H,8-10H2,1-3H3,(H2,27,32)(H,28,30)/t13-,16+,18?/m1/s1
InChIKeyCTCLZJBQEXPBJZ-YDXVHPOTSA-N
MW448.49 g/mol
LogP4.37
Rot. Bonds5

About 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 90367370) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
PubChem CID90367370
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(C)N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C22H27F3N6O/c1-21(2,3)29-16-8-9-18(13(10-16)11-26)31-12-17(19(27)32)20(30-31)28-15-6-4-14(5-7-15)22(23,24)25/h4-7,12-13,16,18,29H,8-10H2,1-3H3,(H2,27,32)(H,28,30)/t13-,16+,18?/m1/s1
InChIKeyCTCLZJBQEXPBJZ-YDXVHPOTSA-N
XLogP4.37
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
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-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 90367370) is 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is CC(C)(C)N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
The InChIKey is CTCLZJBQEXPBJZ-YDXVHPOTSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-21(2,3)29-16-8-9-18(13(10-16)11-26)31-12-17(19(27)32)20(30-31)28-15-6-4-14(5-7-15)22(23,24)25/h4-7,12-13,16,18,29H,8-10H2,1-3H3,(H2,27,32)(H,28,30)/t13-,16+,18?/m1/s1.
What are the key properties of 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?
1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).