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

C23H23F2N5O3 — CID 66847885

IUPAC1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)CC1
InChIInChI=1S/C23H23F2N5O3/c24-15-3-4-18(25)16(12-15)19-2-1-8-29(19)20-7-11-30-21(27-20)17(13-26-30)22(31)28-9-5-14(6-10-28)23(32)33/h3-4,7,11-14,19H,1-2,5-6,8-10H2,(H,32,33)
InChIKeyPFTUHNICIXICMP-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.29
Rot. Bonds4

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

1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 66847885) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID66847885
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)CC1
InChIInChI=1S/C23H23F2N5O3/c24-15-3-4-18(25)16(12-15)19-2-1-8-29(19)20-7-11-30-21(27-20)17(13-26-30)22(31)28-9-5-14(6-10-28)23(32)33/h3-4,7,11-14,19H,1-2,5-6,8-10H2,(H,32,33)
InChIKeyPFTUHNICIXICMP-UHFFFAOYSA-N
XLogP3.29
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid (CID 66847885) is 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)CC1.
What is the InChIKey of 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is PFTUHNICIXICMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c24-15-3-4-18(25)16(12-15)19-2-1-8-29(19)20-7-11-30-21(27-20)17(13-26-30)22(31)28-9-5-14(6-10-28)23(32)33/h3-4,7,11-14,19H,1-2,5-6,8-10H2,(H,32,33).
What are the key properties of 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid?
1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66847885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).