4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C25H22FN5O3 — CID 52917419

IUPAC4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1cc2ccccc2o1
InChIInChI=1S/C25H22FN5O3/c26-19-6-2-3-7-20(19)29-25(33)31-13-11-30(12-14-31)23-10-9-18(16-27-23)28-24(32)22-15-17-5-1-4-8-21(17)34-22/h1-10,15-16H,11-14H2,(H,28,32)(H,29,33)
InChIKeyQHCCEBGQICEHLA-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.57
Rot. Bonds4

About 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 52917419) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID52917419
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1cc2ccccc2o1
InChIInChI=1S/C25H22FN5O3/c26-19-6-2-3-7-20(19)29-25(33)31-13-11-30(12-14-31)23-10-9-18(16-27-23)28-24(32)22-15-17-5-1-4-8-21(17)34-22/h1-10,15-16H,11-14H2,(H,28,32)(H,29,33)
InChIKeyQHCCEBGQICEHLA-UHFFFAOYSA-N
XLogP4.57
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 52917419) is 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1cc2ccccc2o1.
What is the InChIKey of 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is QHCCEBGQICEHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-19-6-2-3-7-20(19)29-25(33)31-13-11-30(12-14-31)23-10-9-18(16-27-23)28-24(32)22-15-17-5-1-4-8-21(17)34-22/h1-10,15-16H,11-14H2,(H,28,32)(H,29,33).
What are the key properties of 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 52917419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).