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

C21H21F4N7O3 — CID 156666072

IUPAC5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H21F4N7O3/c1-30(29-20(35)21(23,24)25)7-4-15-13(9-12(22)10-26-15)16-3-2-6-31(16)17-5-8-32-18(28-17)14(11-27-32)19(33)34/h5,8-11,16H,2-4,6-7H2,1H3,(H,29,35)(H,33,34)/t16-/m1/s1
InChIKeyDOJGEKVWSSXCHM-MRXNPFEDSA-N
MW495.44 g/mol
LogP2.37
Rot. Bonds7

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

5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 156666072) has the molecular formula C21H21F4N7O3 and a molecular weight of 495.44 g/mol. Its IUPAC name is 5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID156666072
Molecular FormulaC21H21F4N7O3
Molecular Weight495.44 g/mol
Exact Mass495.16
IUPAC Name5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F
InChIInChI=1S/C21H21F4N7O3/c1-30(29-20(35)21(23,24)25)7-4-15-13(9-12(22)10-26-15)16-3-2-6-31(16)17-5-8-32-18(28-17)14(11-27-32)19(33)34/h5,8-11,16H,2-4,6-7H2,1H3,(H,29,35)(H,33,34)/t16-/m1/s1
InChIKeyDOJGEKVWSSXCHM-MRXNPFEDSA-N
XLogP2.37
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 52.37
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-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 156666072) is 5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)C(F)(F)F.
What is the InChIKey of 5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is DOJGEKVWSSXCHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F4N7O3/c1-30(29-20(35)21(23,24)25)7-4-15-13(9-12(22)10-26-15)16-3-2-6-31(16)17-5-8-32-18(28-17)14(11-27-32)19(33)34/h5,8-11,16H,2-4,6-7H2,1H3,(H,29,35)(H,33,34)/t16-/m1/s1.
What are the key properties of 5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 495.44 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 156666072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).