1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide

C16H17FN6O — CID 89471015

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1
InChIInChI=1S/C16H17FN6O/c17-14-6-5-11(8-20-14)21-16-12(15(19)24)9-23(22-16)13-4-2-1-3-10(13)7-18/h5-6,8-10,13H,1-4H2,(H2,19,24)(H,21,22)/t10-,13+/m1/s1
InChIKeyANKOZXHLPYNOMM-MFKMUULPSA-N
MW328.35 g/mol
LogP2.51
Rot. Bonds4

About 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide

1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89471015) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89471015
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1
InChIInChI=1S/C16H17FN6O/c17-14-6-5-11(8-20-14)21-16-12(15(19)24)9-23(22-16)13-4-2-1-3-10(13)7-18/h5-6,8-10,13H,1-4H2,(H2,19,24)(H,21,22)/t10-,13+/m1/s1
InChIKeyANKOZXHLPYNOMM-MFKMUULPSA-N
XLogP2.51
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]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)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide (CID 89471015) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is ANKOZXHLPYNOMM-MFKMUULPSA-N. The full InChI is InChI=1S/C16H17FN6O/c17-14-6-5-11(8-20-14)21-16-12(15(19)24)9-23(22-16)13-4-2-1-3-10(13)7-18/h5-6,8-10,13H,1-4H2,(H2,19,24)(H,21,22)/t10-,13+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89471015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).