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

C24H25F2N5O3 — CID 66900306

IUPAC2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1
InChIInChI=1S/C24H25F2N5O3/c25-16-3-4-19(26)17(13-16)20-2-1-8-30(20)21-7-11-31-23(28-21)18(14-27-31)24(34)29-9-5-15(6-10-29)12-22(32)33/h3-4,7,11,13-15,20H,1-2,5-6,8-10,12H2,(H,32,33)/t20-/m1/s1
InChIKeyHYQUCWQCNZSJRP-HXUWFJFHSA-N
MW469.49 g/mol
LogP3.68
Rot. Bonds5

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

2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 66900306) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid
PubChem CID66900306
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1
InChIInChI=1S/C24H25F2N5O3/c25-16-3-4-19(26)17(13-16)20-2-1-8-30(20)21-7-11-31-23(28-21)18(14-27-31)24(34)29-9-5-15(6-10-29)12-22(32)33/h3-4,7,11,13-15,20H,1-2,5-6,8-10,12H2,(H,32,33)/t20-/m1/s1
InChIKeyHYQUCWQCNZSJRP-HXUWFJFHSA-N
XLogP3.68
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid (CID 66900306) is 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1.
What is the InChIKey of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is HYQUCWQCNZSJRP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c25-16-3-4-19(26)17(13-16)20-2-1-8-30(20)21-7-11-31-23(28-21)18(14-27-31)24(34)29-9-5-15(6-10-29)12-22(32)33/h3-4,7,11,13-15,20H,1-2,5-6,8-10,12H2,(H,32,33)/t20-/m1/s1.
What are the key properties of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 469.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 66900306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).