4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid

C23H23F3N6O3 — CID 134360851

About 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid

4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 134360851) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
• PubChem CID: 134360851
• Molecular Formula: C23H23F3N6O3
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.18
• IUPAC Name: 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
• SMILES: O=C(NC1CCN(C(=O)O)CC1F)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
• InChI: InChI=1S/C23H23F3N6O3/c24-13-3-4-16(25)14(10-13)19-2-1-7-31(19)20-6-9-32-21(29-20)15(11-27-32)22(33)28-18-5-8-30(23(34)35)12-17(18)26/h3-4,6,9-11,17-19H,1-2,5,7-8,12H2,(H,28,33)(H,34,35)/t17?,18?,19-/m1/s1
• InChIKey: KGUWIHKEGMIHHQ-CTWPCTMYSA-N
• XLogP: 3.17
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?

The IUPAC name of 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid (CID 134360851) is 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?

The canonical SMILES for 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid is O=C(NC1CCN(C(=O)O)CC1F)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.

What is the InChIKey of 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?

The InChIKey is KGUWIHKEGMIHHQ-CTWPCTMYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c24-13-3-4-16(25)14(10-13)19-2-1-7-31(19)20-6-9-32-21(29-20)15(11-27-32)22(33)28-18-5-8-30(23(34)35)12-17(18)26/h3-4,6,9-11,17-19H,1-2,5,7-8,12H2,(H,28,33)(H,34,35)/t17?,18?,19-/m1/s1.

What are the key properties of 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?

4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 134360851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).