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

C24H25F2N5O3 — CID 67500234

IUPAC4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14?,16?,20-/m1/s1
InChIKeyDBAVNXWRJILFRQ-QJXPYNDKSA-N
MW469.49 g/mol
LogP3.72
Rot. Bonds5

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

4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 67500234) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID67500234
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14?,16?,20-/m1/s1
InChIKeyDBAVNXWRJILFRQ-QJXPYNDKSA-N
XLogP3.72
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]cyclohexane-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]cyclohexane-1-carboxylic acid (CID 67500234) is 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)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]cyclohexane-1-carboxylic acid?
The InChIKey is DBAVNXWRJILFRQ-QJXPYNDKSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14?,16?,20-/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]cyclohexane-1-carboxylic acid?
4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 469.49 g/mol, XLogP of 3.72, 5 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67500234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).