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

C14H15FN6O3S — CID 90343770

IUPAC1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CS(O)(O)C[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIInChI=1S/C14H15FN6O3S/c15-12-3-9(1-2-18-12)19-14-10(13(17)22)5-21(20-14)11-7-25(23,24)6-8(11)4-16/h1-3,5,8,11,23-24H,6-7H2,(H2,17,22)(H,18,19,20)/t8-,11+/m1/s1
InChIKeyORGYUEHPXBCURK-KCJUWKMLSA-N
MW366.38 g/mol
LogP1.70
Rot. Bonds4

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

1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 90343770) has the molecular formula C14H15FN6O3S and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID90343770
Molecular FormulaC14H15FN6O3S
Molecular Weight366.38 g/mol
Exact Mass366.09
IUPAC Name1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CS(O)(O)C[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIInChI=1S/C14H15FN6O3S/c15-12-3-9(1-2-18-12)19-14-10(13(17)22)5-21(20-14)11-7-25(23,24)6-8(11)4-16/h1-3,5,8,11,23-24H,6-7H2,(H2,17,22)(H,18,19,20)/t8-,11+/m1/s1
InChIKeyORGYUEHPXBCURK-KCJUWKMLSA-N
XLogP1.70
TPSA150.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90348942
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)-4-cyano-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90350625
1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90343522
1-[(3R,4R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90343674
1-[(3R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90348943
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 90343770) is 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#C[C@@H]1CS(O)(O)C[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1.
What is the InChIKey of 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is ORGYUEHPXBCURK-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H15FN6O3S/c15-12-3-9(1-2-18-12)19-14-10(13(17)22)5-21(20-14)11-7-25(23,24)6-8(11)4-16/h1-3,5,8,11,23-24H,6-7H2,(H2,17,22)(H,18,19,20)/t8-,11+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 90343770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).