2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide

C29H29FN4O — CID 169002730

IUPAC2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide
SMILESCCc1cc(CC)n2nc(-c3ccc(C#CCF)cc3)c(CC(=O)N(CC)c3ccccc3)c2n1
InChIInChI=1S/C29H29FN4O/c1-4-23-19-24(5-2)34-29(31-23)26(20-27(35)33(6-3)25-12-8-7-9-13-25)28(32-34)22-16-14-21(15-17-22)11-10-18-30/h7-9,12-17,19H,4-6,18,20H2,1-3H3
InChIKeyUGMINNYRMYLRHN-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.44
Rot. Bonds7

About 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide

2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide (PubChem CID 169002730) has the molecular formula C29H29FN4O and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide
PubChem CID169002730
Molecular FormulaC29H29FN4O
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide
SMILESCCc1cc(CC)n2nc(-c3ccc(C#CCF)cc3)c(CC(=O)N(CC)c3ccccc3)c2n1
InChIInChI=1S/C29H29FN4O/c1-4-23-19-24(5-2)34-29(31-23)26(20-27(35)33(6-3)25-12-8-7-9-13-25)28(32-34)22-16-14-21(15-17-22)11-10-18-30/h7-9,12-17,19H,4-6,18,20H2,1-3H3
InChIKeyUGMINNYRMYLRHN-UHFFFAOYSA-N
XLogP5.44
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide?
The IUPAC name of 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide (CID 169002730) is 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide.
What is the SMILES notation for 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide?
The canonical SMILES for 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide is CCc1cc(CC)n2nc(-c3ccc(C#CCF)cc3)c(CC(=O)N(CC)c3ccccc3)c2n1.
What is the InChIKey of 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide?
The InChIKey is UGMINNYRMYLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O/c1-4-23-19-24(5-2)34-29(31-23)26(20-27(35)33(6-3)25-12-8-7-9-13-25)28(32-34)22-16-14-21(15-17-22)11-10-18-30/h7-9,12-17,19H,4-6,18,20H2,1-3H3.
What are the key properties of 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide?
2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide has a molecular weight of 468.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-diethyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide is sourced from PubChem (CID 169002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).