1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C16H17FN6O2 — CID 89470906

IUPAC1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](O)CCC1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIInChI=1S/C16H17FN6O2/c17-14-6-10(3-4-20-14)21-16-12(15(19)25)8-23(22-16)13-2-1-11(24)5-9(13)7-18/h3-4,6,8-9,11,13,24H,1-2,5H2,(H2,19,25)(H,20,21,22)/t9-,11-,13?/m1/s1
InChIKeyLNZKURAVPABUCN-FCRFXOBJSA-N
MW344.35 g/mol
LogP1.49
Rot. Bonds4

About 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89470906) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89470906
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Name1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](O)CCC1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIInChI=1S/C16H17FN6O2/c17-14-6-10(3-4-20-14)21-16-12(15(19)25)8-23(22-16)13-2-1-11(24)5-9(13)7-18/h3-4,6,8-9,11,13,24H,1-2,5H2,(H2,19,25)(H,20,21,22)/t9-,11-,13?/m1/s1
InChIKeyLNZKURAVPABUCN-FCRFXOBJSA-N
XLogP1.49
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89470690
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471556
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[[2-(dimethylamino)-6-fluoro-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 137654900
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[1-(Cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462000
1-[4-Anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462029
1-[4-(Cyanomethyl)-1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462206
1-[1-(Cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462216
1-[4-(cyanomethyl)-1-[(3R)-3-hydroxybutanoyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462219

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89470906) is 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#C[C@H]1C[C@H](O)CCC1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1.
What is the InChIKey of 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is LNZKURAVPABUCN-FCRFXOBJSA-N. The full InChI is InChI=1S/C16H17FN6O2/c17-14-6-10(3-4-20-14)21-16-12(15(19)25)8-23(22-16)13-2-1-11(24)5-9(13)7-18/h3-4,6,8-9,11,13,24H,1-2,5H2,(H2,19,25)(H,20,21,22)/t9-,11-,13?/m1/s1.
What are the key properties of 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).