1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide

C20H23F2N7O — CID 89471508

IUPAC1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)F)nc2)n1
InChIInChI=1S/C20H23F2N7O/c21-18(22)16-4-2-13(10-25-16)26-20-15(19(24)30)11-29(27-20)17-5-3-14(8-12(17)9-23)28-6-1-7-28/h2,4,10-12,14,17-18H,1,3,5-8H2,(H2,24,30)(H,26,27)/t12-,14-,17+/m1/s1
InChIKeyKKUANDJAMXHVSS-MRRJBJDNSA-N
MW415.45 g/mol
LogP3.00
Rot. Bonds6

About 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 89471508) has the molecular formula C20H23F2N7O and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
PubChem CID89471508
Molecular FormulaC20H23F2N7O
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)F)nc2)n1
InChIInChI=1S/C20H23F2N7O/c21-18(22)16-4-2-13(10-25-16)26-20-15(19(24)30)11-29(27-20)17-5-3-14(8-12(17)9-23)28-6-1-7-28/h2,4,10-12,14,17-18H,1,3,5-8H2,(H2,24,30)(H,26,27)/t12-,14-,17+/m1/s1
InChIKeyKKUANDJAMXHVSS-MRRJBJDNSA-N
XLogP3.00
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90355345
1-(2-cyano-4-piperidin-1-ylcyclohexyl)-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 123217727
2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[2-cyano-4-(3-fluoroazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 71536655
1-[4-(2-azaspiro[3.3]heptan-2-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 89464325
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1R,2R)-2-cyanocyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 134142644
1-[(2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 144556304

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide (CID 89471508) is 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide is N#C[C@H]1C[C@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)F)nc2)n1.
What is the InChIKey of 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
The InChIKey is KKUANDJAMXHVSS-MRRJBJDNSA-N. The full InChI is InChI=1S/C20H23F2N7O/c21-18(22)16-4-2-13(10-25-16)26-20-15(19(24)30)11-29(27-20)17-5-3-14(8-12(17)9-23)28-6-1-7-28/h2,4,10-12,14,17-18H,1,3,5-8H2,(H2,24,30)(H,26,27)/t12-,14-,17+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).