(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid

C23H25F2N7O3 — CID 134279699

IUPAC(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CCN1C(=O)O
InChIInChI=1S/C23H25F2N7O3/c1-14-13-29(9-10-30(14)23(34)35)22(33)27-18-12-26-32-8-6-20(28-21(18)32)31-7-2-3-19(31)16-11-15(24)4-5-17(16)25/h4-6,8,11-12,14,19H,2-3,7,9-10,13H2,1H3,(H,27,33)(H,34,35)/t14-,19+/m0/s1
InChIKeyAYDASCOLAYFCOF-IFXJQAMLSA-N
MW485.50 g/mol
LogP3.57
Rot. Bonds3

About (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 134279699) has the molecular formula C23H25F2N7O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID134279699
Molecular FormulaC23H25F2N7O3
Molecular Weight485.50 g/mol
Exact Mass485.20
IUPAC Name(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CCN1C(=O)O
InChIInChI=1S/C23H25F2N7O3/c1-14-13-29(9-10-30(14)23(34)35)22(33)27-18-12-26-32-8-6-20(28-21(18)32)31-7-2-3-19(31)16-11-15(24)4-5-17(16)25/h4-6,8,11-12,14,19H,2-3,7,9-10,13H2,1H3,(H,27,33)(H,34,35)/t14-,19+/m0/s1
InChIKeyAYDASCOLAYFCOF-IFXJQAMLSA-N
XLogP3.57
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 131983469
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide
CID 140872549
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 140791156
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide;sulfuric acid
CID 67331500
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
(1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 58386329
1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 67331507
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclobutane-1-carboxamide
CID 67329853
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-oxo-1,2,4,5,5a,6,8,8a-octahydropyrrolo[3,4-e][1,4]diazepine-7-carboxamide
CID 163542995

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid (CID 134279699) is (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is AYDASCOLAYFCOF-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H25F2N7O3/c1-14-13-29(9-10-30(14)23(34)35)22(33)27-18-12-26-32-8-6-20(28-21(18)32)31-7-2-3-19(31)16-11-15(24)4-5-17(16)25/h4-6,8,11-12,14,19H,2-3,7,9-10,13H2,1H3,(H,27,33)(H,34,35)/t14-,19+/m0/s1.
What are the key properties of (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 134279699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).