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

C32H28FN5O3 — CID 52917770

IUPACN-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C32H28FN5O3/c1-21-25-19-23(22-7-3-2-4-8-22)11-13-28(25)41-30(21)31(39)35-24-12-14-29(34-20-24)37-15-17-38(18-16-37)32(40)36-27-10-6-5-9-26(27)33/h2-14,19-20H,15-18H2,1H3,(H,35,39)(H,36,40)
InChIKeyHFKWZMIMRFSILO-UHFFFAOYSA-N
MW549.61 g/mol
LogP6.55
Rot. Bonds5

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

N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 52917770) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID52917770
Molecular FormulaC32H28FN5O3
Molecular Weight549.61 g/mol
Exact Mass549.22
IUPAC NameN-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C32H28FN5O3/c1-21-25-19-23(22-7-3-2-4-8-22)11-13-28(25)41-30(21)31(39)35-24-12-14-29(34-20-24)37-15-17-38(18-16-37)32(40)36-27-10-6-5-9-26(27)33/h2-14,19-20H,15-18H2,1H3,(H,35,39)(H,36,40)
InChIKeyHFKWZMIMRFSILO-UHFFFAOYSA-N
XLogP6.55
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (CID 52917770) is N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccc(-c3ccccc3)cc12.
What is the InChIKey of N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is HFKWZMIMRFSILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3/c1-21-25-19-23(22-7-3-2-4-8-22)11-13-28(25)41-30(21)31(39)35-24-12-14-29(34-20-24)37-15-17-38(18-16-37)32(40)36-27-10-6-5-9-26(27)33/h2-14,19-20H,15-18H2,1H3,(H,35,39)(H,36,40).
What are the key properties of N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 52917770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).