1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C20H20FN7OS — CID 90343584

IUPAC1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCN(Cc2cncs2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H20FN7OS/c21-14-1-3-15(4-2-14)25-20-17(19(23)29)10-28(26-20)18-11-27(6-5-13(18)7-22)9-16-8-24-12-30-16/h1-4,8,10,12-13,18H,5-6,9,11H2,(H2,23,29)(H,25,26)/t13-,18+/m0/s1
InChIKeyKABMGFCTILXIAE-SCLBCKFNSA-N
MW425.49 g/mol
LogP2.91
Rot. Bonds6

About 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90343584) has the molecular formula C20H20FN7OS and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90343584
Molecular FormulaC20H20FN7OS
Molecular Weight425.49 g/mol
Exact Mass425.14
IUPAC Name1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCN(Cc2cncs2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H20FN7OS/c21-14-1-3-15(4-2-14)25-20-17(19(23)29)10-28(26-20)18-11-27(6-5-13(18)7-22)9-16-8-24-12-30-16/h1-4,8,10,12-13,18H,5-6,9,11H2,(H2,23,29)(H,25,26)/t13-,18+/m0/s1
InChIKeyKABMGFCTILXIAE-SCLBCKFNSA-N
XLogP2.91
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(Cyanomethyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462226
1-[(3S,4R)-4-cyano-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90342953
1-[(3S,4R)-4-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343405
1-[(3S,4R)-4-cyano-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343944
1-[(3S,4R)-4-cyano-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90348934
1-[4-(2,3,3a,7a-Tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 134133741
N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
CID 155514077
2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-N-cyclopropyl-1,3-thiazole-5-carboxamide
CID 155517577
N-[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]-2-[[(5-amino-1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
CID 155524399
1-[4-(Cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462681
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89471015
1-[(1R,2R)-2-cyanocyclohexyl]-3-[(6-fluoro-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89471089

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90343584) is 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#C[C@@H]1CCN(Cc2cncs2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is KABMGFCTILXIAE-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H20FN7OS/c21-14-1-3-15(4-2-14)25-20-17(19(23)29)10-28(26-20)18-11-27(6-5-13(18)7-22)9-16-8-24-12-30-16/h1-4,8,10,12-13,18H,5-6,9,11H2,(H2,23,29)(H,25,26)/t13-,18+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).