[1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate

C23H24FN7O3 — CID 162116306

IUPAC[1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate
SMILESCC1C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)CCN1C(=O)OC1(CC#N)CC1
InChIInChI=1S/C23H24FN7O3/c1-14-19(15(12-26)6-11-30(14)22(33)34-23(7-8-23)9-10-25)31-13-18(20(27)32)21(29-31)28-17-4-2-16(24)3-5-17/h2-5,13-15,19H,6-9,11H2,1H3,(H2,27,32)(H,28,29)
InChIKeyZGUQYTJJUQGNJY-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.22
Rot. Bonds6

About [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate

[1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate (PubChem CID 162116306) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate
PubChem CID162116306
Molecular FormulaC23H24FN7O3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC Name[1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate
SMILESCC1C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)CCN1C(=O)OC1(CC#N)CC1
InChIInChI=1S/C23H24FN7O3/c1-14-19(15(12-26)6-11-30(14)22(33)34-23(7-8-23)9-10-25)31-13-18(20(27)32)21(29-31)28-17-4-2-16(24)3-5-17/h2-5,13-15,19H,6-9,11H2,1H3,(H2,27,32)(H,28,29)
InChIKeyZGUQYTJJUQGNJY-UHFFFAOYSA-N
XLogP3.22
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid
CID 89464521
(3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid
CID 90343483
(3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2,2-difluoro-3-hydroxypropyl)piperidine-1-carboxylic acid
CID 152693760
(3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid
CID 90343766
(3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid
CID 90344001
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
cyclopropylmethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanopiperidine-1-carboxylate
CID 129185267
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate?
The IUPAC name of [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate (CID 162116306) is [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate is CC1C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C(C#N)CCN1C(=O)OC1(CC#N)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate?
The InChIKey is ZGUQYTJJUQGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3/c1-14-19(15(12-26)6-11-30(14)22(33)34-23(7-8-23)9-10-25)31-13-18(20(27)32)21(29-31)28-17-4-2-16(24)3-5-17/h2-5,13-15,19H,6-9,11H2,1H3,(H2,27,32)(H,28,29).
What are the key properties of [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate?
[1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 162116306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).