1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H25FN6O4 — CID 86729411

IUPAC1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(CO)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H25FN6O4/c1-14(13-29)32-20(31)27-10-7-21(6-9-23,8-11-27)28-12-17(18(24)30)19(26-28)25-16-4-2-15(22)3-5-16/h2-5,12,14,29H,6-8,10-11,13H2,1H3,(H2,24,30)(H,25,26)
InChIKeyVMTYCNLLSFFWHM-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.09
Rot. Bonds7

About 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 86729411) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID86729411
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Name1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(CO)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H25FN6O4/c1-14(13-29)32-20(31)27-10-7-21(6-9-23,8-11-27)28-12-17(18(24)30)19(26-28)25-16-4-2-15(22)3-5-16/h2-5,12,14,29H,6-8,10-11,13H2,1H3,(H2,24,30)(H,25,26)
InChIKeyVMTYCNLLSFFWHM-UHFFFAOYSA-N
XLogP2.09
TPSA146.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 86729411) is 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(CO)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is VMTYCNLLSFFWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c1-14(13-29)32-20(31)27-10-7-21(6-9-23,8-11-27)28-12-17(18(24)30)19(26-28)25-16-4-2-15(22)3-5-16/h2-5,12,14,29H,6-8,10-11,13H2,1H3,(H2,24,30)(H,25,26).
What are the key properties of 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86729411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).