4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C26H23F2N5O3 — CID 52917492

IUPAC4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc2ccccc2c1CF
InChIInChI=1S/C26H23F2N5O3/c27-15-19-18-5-1-4-8-22(18)36-24(19)25(34)30-17-9-10-23(29-16-17)32-11-13-33(14-12-32)26(35)31-21-7-3-2-6-20(21)28/h1-10,16H,11-15H2,(H,30,34)(H,31,35)
InChIKeyFEPAPMZQKUCVRC-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.04
Rot. Bonds5

About 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 52917492) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID52917492
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc2ccccc2c1CF
InChIInChI=1S/C26H23F2N5O3/c27-15-19-18-5-1-4-8-22(18)36-24(19)25(34)30-17-9-10-23(29-16-17)32-11-13-33(14-12-32)26(35)31-21-7-3-2-6-20(21)28/h1-10,16H,11-15H2,(H,30,34)(H,31,35)
InChIKeyFEPAPMZQKUCVRC-UHFFFAOYSA-N
XLogP5.04
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 52917492) is 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc2ccccc2c1CF.
What is the InChIKey of 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is FEPAPMZQKUCVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c27-15-19-18-5-1-4-8-22(18)36-24(19)25(34)30-17-9-10-23(29-16-17)32-11-13-33(14-12-32)26(35)31-21-7-3-2-6-20(21)28/h1-10,16H,11-15H2,(H,30,34)(H,31,35).
What are the key properties of 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 52917492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).