1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C20H20F4N6O2 — CID 86729417

IUPAC1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C20H20F4N6O2/c21-13-1-3-14(4-2-13)27-18-15(17(26)32)12-30(28-18)19(5-8-25)6-9-29(10-7-19)16(31)11-20(22,23)24/h1-4,12H,5-7,9-11H2,(H2,26,32)(H,27,28)
InChIKeyKEUWNLFXTTVHAQ-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.05
Rot. Bonds6

About 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 86729417) has the molecular formula C20H20F4N6O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID86729417
Molecular FormulaC20H20F4N6O2
Molecular Weight452.41 g/mol
Exact Mass452.16
IUPAC Name1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C20H20F4N6O2/c21-13-1-3-14(4-2-13)27-18-15(17(26)32)12-30(28-18)19(5-8-25)6-9-29(10-7-19)16(31)11-20(22,23)24/h1-4,12H,5-7,9-11H2,(H2,26,32)(H,27,28)
InChIKeyKEUWNLFXTTVHAQ-UHFFFAOYSA-N
XLogP3.05
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135473046
1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869420
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
1-[4-(Cyanomethyl)-1-(6-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534525
1-[4-(Cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534526
1-[4-(Cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534527
1-[4-(Cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534528
1-[4-(Cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535410

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 86729417) is 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is KEUWNLFXTTVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O2/c21-13-1-3-14(4-2-13)27-18-15(17(26)32)12-30(28-18)19(5-8-25)6-9-29(10-7-19)16(31)11-20(22,23)24/h1-4,12H,5-7,9-11H2,(H2,26,32)(H,27,28).
What are the key properties of 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 452.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 86729417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).