4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C27H26FN5O3 — CID 52917767

IUPAC4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2c(C)cccc12
InChIInChI=1S/C27H26FN5O3/c1-17-6-5-7-20-18(2)25(36-24(17)20)26(34)30-19-10-11-23(29-16-19)32-12-14-33(15-13-32)27(35)31-22-9-4-3-8-21(22)28/h3-11,16H,12-15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyRQIJTTLSJPXWFF-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.19
Rot. Bonds4

About 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 52917767) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID52917767
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2c(C)cccc12
InChIInChI=1S/C27H26FN5O3/c1-17-6-5-7-20-18(2)25(36-24(17)20)26(34)30-19-10-11-23(29-16-19)32-12-14-33(15-13-32)27(35)31-22-9-4-3-8-21(22)28/h3-11,16H,12-15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyRQIJTTLSJPXWFF-UHFFFAOYSA-N
XLogP5.19
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 52917767) is 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2c(C)cccc12.
What is the InChIKey of 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is RQIJTTLSJPXWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-17-6-5-7-20-18(2)25(36-24(17)20)26(34)30-19-10-11-23(29-16-19)32-12-14-33(15-13-32)27(35)31-22-9-4-3-8-21(22)28/h3-11,16H,12-15H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 52917767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).