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

C22H25FN6O4 — CID 89462151

IUPACoxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OC2CCOC2)CC1
InChIInChI=1S/C22H25FN6O4/c23-15-1-3-16(4-2-15)26-20-18(19(25)30)13-29(27-20)22(6-9-24)7-10-28(11-8-22)21(31)33-17-5-12-32-14-17/h1-4,13,17H,5-8,10-12,14H2,(H2,25,30)(H,26,27)
InChIKeyHHVIRNHCOALYCJ-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.49
Rot. Bonds6

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

oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462151) has the molecular formula C22H25FN6O4 and a molecular weight of 456.48 g/mol. Its IUPAC name is oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89462151
Molecular FormulaC22H25FN6O4
Molecular Weight456.48 g/mol
Exact Mass456.19
IUPAC Nameoxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OC2CCOC2)CC1
InChIInChI=1S/C22H25FN6O4/c23-15-1-3-16(4-2-15)26-20-18(19(25)30)13-29(27-20)22(6-9-24)7-10-28(11-8-22)21(31)33-17-5-12-32-14-17/h1-4,13,17H,5-8,10-12,14H2,(H2,25,30)(H,26,27)
InChIKeyHHVIRNHCOALYCJ-UHFFFAOYSA-N
XLogP2.49
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
tert-Butyl 4-{3-[(4-bromophenyl)amino]-4-carbamoyl-1H pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536246
tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
tert-Butyl 4-{4-carbamoyl-3-[(2-fluoropyridin-4-yl)amino]-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536249
Tert-butyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536250
Tert-butyl 4-[4-carbamoyl-3-(4-cyanoanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536252
Tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
Tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
1-[4-(Cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538758
tert-Butyl 4-{3-[(3-bromophenyl)amino]-4-carbamoyl-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729380

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462151) is oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OC2CCOC2)CC1.
What is the InChIKey of oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is HHVIRNHCOALYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4/c23-15-1-3-16(4-2-15)26-20-18(19(25)30)13-29(27-20)22(6-9-24)7-10-28(11-8-22)21(31)33-17-5-12-32-14-17/h1-4,13,17H,5-8,10-12,14H2,(H2,25,30)(H,26,27).
What are the key properties of oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).