(3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid

C24H32FN7O3 — CID 90343766

About (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid

(3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid (PubChem CID 90343766) has the molecular formula C24H32FN7O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid
• PubChem CID: 90343766
• Molecular Formula: C24H32FN7O3
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.26
• IUPAC Name: (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid
• SMILES: CN(C)CC(C)(C)CC1[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)CCN1C(=O)O
• InChI: InChI=1S/C24H32FN7O3/c1-24(2,14-30(3)4)11-19-20(15(12-26)9-10-31(19)23(34)35)32-13-18(21(27)33)22(29-32)28-17-7-5-16(25)6-8-17/h5-8,13,15,19-20H,9-11,14H2,1-4H3,(H2,27,33)(H,28,29)(H,34,35)/t15-,19?,20-/m0/s1
• InChIKey: LOWXAMGDEHIFCY-VBSNWNEZSA-N
• XLogP: 3.28
• TPSA: 140.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid?

The IUPAC name of (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) is (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid is CN(C)CC(C)(C)CC1[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)CCN1C(=O)O.

What is the InChIKey of (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid?

The InChIKey is LOWXAMGDEHIFCY-VBSNWNEZSA-N. The full InChI is InChI=1S/C24H32FN7O3/c1-24(2,14-30(3)4)11-19-20(15(12-26)9-10-31(19)23(34)35)32-13-18(21(27)33)22(29-32)28-17-7-5-16(25)6-8-17/h5-8,13,15,19-20H,9-11,14H2,1-4H3,(H2,27,33)(H,28,29)(H,34,35)/t15-,19?,20-/m0/s1.

What are the key properties of (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid?

(3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid has a molecular weight of 485.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90343766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).