1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C22H23FN6O2 — CID 89462460

IUPAC1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccco2)CC1
InChIInChI=1S/C22H23FN6O2/c23-16-3-5-17(6-4-16)26-21-19(20(25)30)15-29(27-21)22(7-10-24)8-11-28(12-9-22)14-18-2-1-13-31-18/h1-6,13,15H,7-9,11-12,14H2,(H2,25,30)(H,26,27)
InChIKeyOTPLIEAUXGHJEL-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.36
Rot. Bonds7

About 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89462460) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89462460
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccco2)CC1
InChIInChI=1S/C22H23FN6O2/c23-16-3-5-17(6-4-16)26-21-19(20(25)30)15-29(27-21)22(7-10-24)8-11-28(12-9-22)14-18-2-1-13-31-18/h1-6,13,15H,7-9,11-12,14H2,(H2,25,30)(H,26,27)
InChIKeyOTPLIEAUXGHJEL-UHFFFAOYSA-N
XLogP3.36
TPSA113.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
1-[4-(cyanomethyl)-1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90330897
1-[4-(cyanomethyl)-1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462510
3-(4-fluoroanilino)-1-[4-[(methylideneamino)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 123612193
1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462829
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331998
1-[4-(aminomethyl)-1-(6-cyano-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 134407587
1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
CID 134407652

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89462460) is 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(Cc2ccco2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is OTPLIEAUXGHJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c23-16-3-5-17(6-4-16)26-21-19(20(25)30)15-29(27-21)22(7-10-24)8-11-28(12-9-22)14-18-2-1-13-31-18/h1-6,13,15H,7-9,11-12,14H2,(H2,25,30)(H,26,27).
What are the key properties of 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89462460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).