(3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate

C25H25FN6O3 — CID 89473738

IUPAC(3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)OCc2cccc(F)c2)CC1
InChIInChI=1S/C25H25FN6O3/c26-19-6-4-5-18(15-19)17-35-24(34)31-13-10-25(9-12-27,11-14-31)32-16-21(22(28)33)23(30-32)29-20-7-2-1-3-8-20/h1-8,15-16H,9-11,13-14,17H2,(H2,28,33)(H,29,30)
InChIKeySEZDMKLNVLKPJW-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.91
Rot. Bonds7

About (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate

(3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473738) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473738
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name(3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)OCc2cccc(F)c2)CC1
InChIInChI=1S/C25H25FN6O3/c26-19-6-4-5-18(15-19)17-35-24(34)31-13-10-25(9-12-27,11-14-31)32-16-21(22(28)33)23(30-32)29-20-7-2-1-3-8-20/h1-8,15-16H,9-11,13-14,17H2,(H2,28,33)(H,29,30)
InChIKeySEZDMKLNVLKPJW-UHFFFAOYSA-N
XLogP3.91
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473738) is (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)OCc2cccc(F)c2)CC1.
What is the InChIKey of (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is SEZDMKLNVLKPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c26-19-6-4-5-18(15-19)17-35-24(34)31-13-10-25(9-12-27,11-14-31)32-16-21(22(28)33)23(30-32)29-20-7-2-1-3-8-20/h1-8,15-16H,9-11,13-14,17H2,(H2,28,33)(H,29,30).
What are the key properties of (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
(3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).