1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C26H31F3N6O3S — CID 90367338

IUPAC1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESCN(C(C1CC1)C1CC1)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C26H31F3N6O3S/c1-34(23(15-2-3-15)16-4-5-16)19-8-11-22(17(12-19)13-30)35-14-21(24(31)36)25(33-35)32-18-6-9-20(10-7-18)39(37,38)26(27,28)29/h6-7,9-10,14-17,19,22-23H,2-5,8,11-12H2,1H3,(H2,31,36)(H,32,33)/t17-,19-,22+/m1/s1
InChIKeyLPDALTSUHRZDIS-JUXOCIIHSA-N
MW564.63 g/mol
LogP4.37
Rot. Bonds9

About 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 90367338) has the molecular formula C26H31F3N6O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID90367338
Molecular FormulaC26H31F3N6O3S
Molecular Weight564.63 g/mol
Exact Mass564.21
IUPAC Name1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESCN(C(C1CC1)C1CC1)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C26H31F3N6O3S/c1-34(23(15-2-3-15)16-4-5-16)19-8-11-22(17(12-19)13-30)35-14-21(24(31)36)25(33-35)32-18-6-9-20(10-7-18)39(37,38)26(27,28)29/h6-7,9-10,14-17,19,22-23H,2-5,8,11-12H2,1H3,(H2,31,36)(H,32,33)/t17-,19-,22+/m1/s1
InChIKeyLPDALTSUHRZDIS-JUXOCIIHSA-N
XLogP4.37
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 90367338) is 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is CN(C(C1CC1)C1CC1)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is LPDALTSUHRZDIS-JUXOCIIHSA-N. The full InChI is InChI=1S/C26H31F3N6O3S/c1-34(23(15-2-3-15)16-4-5-16)19-8-11-22(17(12-19)13-30)35-14-21(24(31)36)25(33-35)32-18-6-9-20(10-7-18)39(37,38)26(27,28)29/h6-7,9-10,14-17,19,22-23H,2-5,8,11-12H2,1H3,(H2,31,36)(H,32,33)/t17-,19-,22+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).