[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone

C23H21F4N5O — CID 46951323

IUPAC[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)cc2n1
InChIInChI=1S/C23H21F4N5O/c1-3-15-9-19(23(25,26)27)32-20(28-15)10-18(30-32)13-6-7-31(11-13)22(33)21-12(2)16-8-14(24)4-5-17(16)29-21/h4-5,8-10,13,29H,3,6-7,11H2,1-2H3
InChIKeyFARVRHNZCUDXJX-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.87
Rot. Bonds3

About [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone

[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (PubChem CID 46951323) has the molecular formula C23H21F4N5O and a molecular weight of 459.45 g/mol. Its IUPAC name is [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
PubChem CID46951323
Molecular FormulaC23H21F4N5O
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)cc2n1
InChIInChI=1S/C23H21F4N5O/c1-3-15-9-19(23(25,26)27)32-20(28-15)10-18(30-32)13-6-7-31(11-13)22(33)21-12(2)16-8-14(24)4-5-17(16)29-21/h4-5,8-10,13,29H,3,6-7,11H2,1-2H3
InChIKeyFARVRHNZCUDXJX-UHFFFAOYSA-N
XLogP4.87
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (CID 46951323) is [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is CCc1cc(C(F)(F)F)n2nc(C3CCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)cc2n1.
What is the InChIKey of [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is FARVRHNZCUDXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O/c1-3-15-9-19(23(25,26)27)32-20(28-15)10-18(30-32)13-6-7-31(11-13)22(33)21-12(2)16-8-14(24)4-5-17(16)29-21/h4-5,8-10,13,29H,3,6-7,11H2,1-2H3.
What are the key properties of [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 459.45 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 46951323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).