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

C26H22F3N5O3 — CID 67035798

IUPAC4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc2ccccc2c1C(F)F
InChIInChI=1S/C26H22F3N5O3/c27-18-6-2-3-7-19(18)32-26(36)34-13-11-33(12-14-34)21-10-9-16(15-30-21)31-25(35)23-22(24(28)29)17-5-1-4-8-20(17)37-23/h1-10,15,24H,11-14H2,(H,31,35)(H,32,36)
InChIKeyXBGKRHGZIAUWMF-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.51
Rot. Bonds5

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

4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 67035798) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID67035798
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc2ccccc2c1C(F)F
InChIInChI=1S/C26H22F3N5O3/c27-18-6-2-3-7-19(18)32-26(36)34-13-11-33(12-14-34)21-10-9-16(15-30-21)31-25(35)23-22(24(28)29)17-5-1-4-8-20(17)37-23/h1-10,15,24H,11-14H2,(H,31,35)(H,32,36)
InChIKeyXBGKRHGZIAUWMF-UHFFFAOYSA-N
XLogP5.51
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 67035798) is 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc2ccccc2c1C(F)F.
What is the InChIKey of 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is XBGKRHGZIAUWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c27-18-6-2-3-7-19(18)32-26(36)34-13-11-33(12-14-34)21-10-9-16(15-30-21)31-25(35)23-22(24(28)29)17-5-1-4-8-20(17)37-23/h1-10,15,24H,11-14H2,(H,31,35)(H,32,36).
What are the key properties of 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 67035798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).