1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide

C19H23F2N7O2 — CID 90367258

About 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 90367258) has the molecular formula C19H23F2N7O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
• PubChem CID: 90367258
• Molecular Formula: C19H23F2N7O2
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.19
• IUPAC Name: 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
• SMILES: CN(C)[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)nc3)n2)[C@H](C#N)C1
• InChI: InChI=1S/C19H23F2N7O2/c1-27(2)13-4-5-15(11(7-13)8-22)28-10-14(17(23)29)18(26-28)25-12-3-6-16(24-9-12)30-19(20)21/h3,6,9-11,13,15,19H,4-5,7H2,1-2H3,(H2,23,29)(H,25,26)/t11-,13-,15+/m0/s1
• InChIKey: BYTJRQUJHOZUOR-CORIIIEPSA-N
• XLogP: 2.52
• TPSA: 122.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?

The IUPAC name of 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 90367258) is 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide is CN(C)[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(OC(F)F)nc3)n2)[C@H](C#N)C1.

What is the InChIKey of 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?

The InChIKey is BYTJRQUJHOZUOR-CORIIIEPSA-N. The full InChI is InChI=1S/C19H23F2N7O2/c1-27(2)13-4-5-15(11(7-13)8-22)28-10-14(17(23)29)18(26-28)25-12-3-6-16(24-9-12)30-19(20)21/h3,6,9-11,13,15,19H,4-5,7H2,1-2H3,(H2,23,29)(H,25,26)/t11-,13-,15+/m0/s1.

What are the key properties of 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide?

1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).