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

C26H23F2N5O3 — CID 52917633

IUPAC4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccc(F)cc12
InChIInChI=1S/C26H23F2N5O3/c1-16-19-14-17(27)6-8-22(19)36-24(16)25(34)30-18-7-9-23(29-15-18)32-10-12-33(13-11-32)26(35)31-21-5-3-2-4-20(21)28/h2-9,14-15H,10-13H2,1H3,(H,30,34)(H,31,35)
InChIKeySWFKTKLPXCTTIG-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.02
Rot. Bonds4

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

4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 52917633) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID52917633
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccc(F)cc12
InChIInChI=1S/C26H23F2N5O3/c1-16-19-14-17(27)6-8-22(19)36-24(16)25(34)30-18-7-9-23(29-15-18)32-10-12-33(13-11-32)26(35)31-21-5-3-2-4-20(21)28/h2-9,14-15H,10-13H2,1H3,(H,30,34)(H,31,35)
InChIKeySWFKTKLPXCTTIG-UHFFFAOYSA-N
XLogP5.02
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 52917633) is 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccc(F)cc12.
What is the InChIKey of 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is SWFKTKLPXCTTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-16-19-14-17(27)6-8-22(19)36-24(16)25(34)30-18-7-9-23(29-15-18)32-10-12-33(13-11-32)26(35)31-21-5-3-2-4-20(21)28/h2-9,14-15H,10-13H2,1H3,(H,30,34)(H,31,35).
What are the key properties of 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 52917633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).