5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C22H23F4N7O3 — CID 156666069

IUPAC5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F
InChIInChI=1S/C22H23F4N7O3/c1-2-31(30-21(36)22(24,25)26)8-5-16-14(10-13(23)11-27-16)17-4-3-7-32(17)18-6-9-33-19(29-18)15(12-28-33)20(34)35/h6,9-12,17H,2-5,7-8H2,1H3,(H,30,36)(H,34,35)/t17-/m1/s1
InChIKeyDKONCHQNHVYROK-QGZVFWFLSA-N
MW509.46 g/mol
LogP2.76
Rot. Bonds8

About 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 156666069) has the molecular formula C22H23F4N7O3 and a molecular weight of 509.46 g/mol. Its IUPAC name is 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID156666069
Molecular FormulaC22H23F4N7O3
Molecular Weight509.46 g/mol
Exact Mass509.18
IUPAC Name5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F
InChIInChI=1S/C22H23F4N7O3/c1-2-31(30-21(36)22(24,25)26)8-5-16-14(10-13(23)11-27-16)17-4-3-7-32(17)18-6-9-33-19(29-18)15(12-28-33)20(34)35/h6,9-12,17H,2-5,7-8H2,1H3,(H,30,36)(H,34,35)/t17-/m1/s1
InChIKeyDKONCHQNHVYROK-QGZVFWFLSA-N
XLogP2.76
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 156666069) is 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F.
What is the InChIKey of 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is DKONCHQNHVYROK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23F4N7O3/c1-2-31(30-21(36)22(24,25)26)8-5-16-14(10-13(23)11-27-16)17-4-3-7-32(17)18-6-9-33-19(29-18)15(12-28-33)20(34)35/h6,9-12,17H,2-5,7-8H2,1H3,(H,30,36)(H,34,35)/t17-/m1/s1.
What are the key properties of 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 509.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 156666069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).