1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide

C20H24F2N6O2 — CID 90367266

IUPAC1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C20H24F2N6O2/c1-27(2)14-5-8-17(12(9-14)10-23)28-11-16(18(24)29)19(26-28)25-13-3-6-15(7-4-13)30-20(21)22/h3-4,6-7,11-12,14,17,20H,5,8-9H2,1-2H3,(H2,24,29)(H,25,26)/t12-,14-,17+/m1/s1
InChIKeyQBSICECNSOLRHZ-MRRJBJDNSA-N
MW418.45 g/mol
LogP3.12
Rot. Bonds7

About 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 90367266) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID90367266
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESCN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C20H24F2N6O2/c1-27(2)14-5-8-17(12(9-14)10-23)28-11-16(18(24)29)19(26-28)25-13-3-6-15(7-4-13)30-20(21)22/h3-4,6-7,11-12,14,17,20H,5,8-9H2,1-2H3,(H2,24,29)(H,25,26)/t12-,14-,17+/m1/s1
InChIKeyQBSICECNSOLRHZ-MRRJBJDNSA-N
XLogP3.12
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide 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 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide (CID 90367266) is 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide is CN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is QBSICECNSOLRHZ-MRRJBJDNSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-27(2)14-5-8-17(12(9-14)10-23)28-11-16(18(24)29)19(26-28)25-13-3-6-15(7-4-13)30-20(21)22/h3-4,6-7,11-12,14,17,20H,5,8-9H2,1-2H3,(H2,24,29)(H,25,26)/t12-,14-,17+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).