2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

C23H25FN6O — CID 110236112

IUPAC2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CCCC1c1[nH]ncc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C23H25FN6O/c24-18-7-2-1-6-16(18)14-21(31)30-13-5-8-20(30)22-17(15-26-28-22)19-9-10-25-23(27-19)29-11-3-4-12-29/h1-2,6-7,9-10,15,20H,3-5,8,11-14H2,(H,26,28)
InChIKeyIXOCNUUSUPLQQS-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.51
Rot. Bonds5

About 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone

2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110236112) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID110236112
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CCCC1c1[nH]ncc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C23H25FN6O/c24-18-7-2-1-6-16(18)14-21(31)30-13-5-8-20(30)22-17(15-26-28-22)19-9-10-25-23(27-19)29-11-3-4-12-29/h1-2,6-7,9-10,15,20H,3-5,8,11-14H2,(H,26,28)
InChIKeyIXOCNUUSUPLQQS-UHFFFAOYSA-N
XLogP3.51
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone (CID 110236112) is 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1F)N1CCCC1c1[nH]ncc1-c1ccnc(N2CCCC2)n1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is IXOCNUUSUPLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c24-18-7-2-1-6-16(18)14-21(31)30-13-5-8-20(30)22-17(15-26-28-22)19-9-10-25-23(27-19)29-11-3-4-12-29/h1-2,6-7,9-10,15,20H,3-5,8,11-14H2,(H,26,28).
What are the key properties of 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110236112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).