1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C14H13FN6OS — CID 90348942

IUPAC1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CSCC1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIInChI=1S/C14H13FN6OS/c15-12-3-9(1-2-18-12)19-14-10(13(17)22)5-21(20-14)11-7-23-6-8(11)4-16/h1-3,5,8,11H,6-7H2,(H2,17,22)(H,18,19,20)/t8-,11?/m0/s1
InChIKeyJDZWURQDMCRUAN-YMNIQAILSA-N
MW332.36 g/mol
LogP1.69
Rot. Bonds4

About 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 90348942) has the molecular formula C14H13FN6OS and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID90348942
Molecular FormulaC14H13FN6OS
Molecular Weight332.36 g/mol
Exact Mass332.09
IUPAC Name1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CSCC1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIInChI=1S/C14H13FN6OS/c15-12-3-9(1-2-18-12)19-14-10(13(17)22)5-21(20-14)11-7-23-6-8(11)4-16/h1-3,5,8,11H,6-7H2,(H2,17,22)(H,18,19,20)/t8-,11?/m0/s1
InChIKeyJDZWURQDMCRUAN-YMNIQAILSA-N
XLogP1.69
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-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

Related Compounds

1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343770
1-[(3R,4R)-3-cyanooxan-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343582
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90367291
1-[(2R,3S)-4-cyano-2-methyloxan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90350610
1-[(1S)-2-cyanocyclohexyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 130285533
1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
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
3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
CID 89464668
tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate
CID 123673851

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 90348942) is 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#C[C@H]1CSCC1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1.
What is the InChIKey of 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is JDZWURQDMCRUAN-YMNIQAILSA-N. The full InChI is InChI=1S/C14H13FN6OS/c15-12-3-9(1-2-18-12)19-14-10(13(17)22)5-21(20-14)11-7-23-6-8(11)4-16/h1-3,5,8,11H,6-7H2,(H2,17,22)(H,18,19,20)/t8-,11?/m0/s1.
What are the key properties of 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90348942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).