1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C20H21FN8OS — CID 89462681

IUPAC1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cscn2)CC1
InChIInChI=1S/C20H21FN8OS/c21-17-9-14(1-6-24-17)26-19-16(18(23)30)11-29(27-19)20(2-5-22)3-7-28(8-4-20)10-15-12-31-13-25-15/h1,6,9,11-13H,2-4,7-8,10H2,(H2,23,30)(H,24,26,27)
InChIKeyZSGOKKLVMCVKCH-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.62
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 89462681) has the molecular formula C20H21FN8OS and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID89462681
Molecular FormulaC20H21FN8OS
Molecular Weight440.51 g/mol
Exact Mass440.15
IUPAC Name1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cscn2)CC1
InChIInChI=1S/C20H21FN8OS/c21-17-9-14(1-6-24-17)26-19-16(18(23)30)11-29(27-19)20(2-5-22)3-7-28(8-4-20)10-15-12-31-13-25-15/h1,6,9,11-13H,2-4,7-8,10H2,(H2,23,30)(H,24,26,27)
InChIKeyZSGOKKLVMCVKCH-UHFFFAOYSA-N
XLogP2.62
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride
CID 155530853
N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-5-methylpyrazole-4-carboxamide;dihydrochloride
CID 155564707
1-[4-(Cyanomethyl)-1-(6-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538760
5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 74983247
N-[5-(4-acetamido-4-methyl-azepan-1-yl)-1-methyl-pyrazol-4-yl]-5-amino-2-(3-fluoro-2-pyridyl)thiazole-4-carboxamide
CID 86680125
1-[4-(Cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462033
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-[4-(Cyanomethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473722
1-[4-(Cyanomethyl)-1-(pyrazin-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90331767
1-[4-(Cyanomethyl)-1-[(4-fluoro-2-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90331806
1-[(3S,4R)-4-cyano-1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343584
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 89462681) is 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cscn2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is ZSGOKKLVMCVKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8OS/c21-17-9-14(1-6-24-17)26-19-16(18(23)30)11-29(27-19)20(2-5-22)3-7-28(8-4-20)10-15-12-31-13-25-15/h1,6,9,11-13H,2-4,7-8,10H2,(H2,23,30)(H,24,26,27).
What are the key properties of 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 89462681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).