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

C23H23F3N6O3 — CID 134360852

IUPAC4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)CC1F)c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=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)
InChIKeyKGUWIHKEGMIHHQ-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.17
Rot. Bonds4

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

4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 134360852) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID134360852
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)CC1F)c1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=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)
InChIKeyKGUWIHKEGMIHHQ-UHFFFAOYSA-N
XLogP3.17
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[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-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid (CID 134360852) is 4-[[5-[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-[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-[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(N3CCCC3c3cc(F)ccc3F)nc12.
What is the InChIKey of 4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is KGUWIHKEGMIHHQ-UHFFFAOYSA-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).
What are the key properties of 4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
4-[[5-[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-[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 134360852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).