2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid

C33H28FN5O5 — CID 52917038

IUPAC2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C33H28FN5O5/c1-20-26-18-22(21-5-4-6-23(34)17-21)9-11-28(26)44-30(20)31(40)36-24-10-12-29(35-19-24)38-13-15-39(16-14-38)33(43)37-27-8-3-2-7-25(27)32(41)42/h2-12,17-19H,13-16H2,1H3,(H,36,40)(H,37,43)(H,41,42)
InChIKeySZFMUYXIFPCNMG-UHFFFAOYSA-N
MW593.62 g/mol
LogP6.25
Rot. Bonds6

About 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid

2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid (PubChem CID 52917038) has the molecular formula C33H28FN5O5 and a molecular weight of 593.62 g/mol. Its IUPAC name is 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
PubChem CID52917038
Molecular FormulaC33H28FN5O5
Molecular Weight593.62 g/mol
Exact Mass593.21
IUPAC Name2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C33H28FN5O5/c1-20-26-18-22(21-5-4-6-23(34)17-21)9-11-28(26)44-30(20)31(40)36-24-10-12-29(35-19-24)38-13-15-39(16-14-38)33(43)37-27-8-3-2-7-25(27)32(41)42/h2-12,17-19H,13-16H2,1H3,(H,36,40)(H,37,43)(H,41,42)
InChIKeySZFMUYXIFPCNMG-UHFFFAOYSA-N
XLogP6.25
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-3-methyl-N-[2-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide
CID 35328950
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-2-(3-methylpyrrolidin-1-yl)-1,3-oxazole-5-carboxamide
CID 91398370
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-methyl-2-(3-methylpiperidin-1-yl)-1,3-oxazole-5-carboxamide
CID 67294385
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[methyl-[(1-phenylcyclopropyl)methyl]amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212565
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212709
2-(3,5-dimethylpiperidin-1-yl)-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212518
N-[6-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 46041978
3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
CID 159414721
N-(2,6-difluorophenyl)-4-[5-[(2-fluorophenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxamide
CID 69454094
2,4-difluoro-N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041854
2-phenyl-N-[6-[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212338
3-fluoro-N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014415

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid (CID 52917038) is 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3cccc(F)c3)cc12.
What is the InChIKey of 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid?
The InChIKey is SZFMUYXIFPCNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O5/c1-20-26-18-22(21-5-4-6-23(34)17-21)9-11-28(26)44-30(20)31(40)36-24-10-12-29(35-19-24)38-13-15-39(16-14-38)33(43)37-27-8-3-2-7-25(27)32(41)42/h2-12,17-19H,13-16H2,1H3,(H,36,40)(H,37,43)(H,41,42).
What are the key properties of 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid?
2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid has a molecular weight of 593.62 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 52917038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).