4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid

C31H24FN3O4 — CID 126611308

IUPAC4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid
SMILESNc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C31H24FN3O4/c32-23-8-5-18(6-9-23)26-13-21(17-1-3-19(4-2-17)31(37)38)11-22-12-24(39-29(22)26)16-35-30(36)27-14-25(27)20-7-10-28(33)34-15-20/h1-13,15,25,27H,14,16H2,(H2,33,34)(H,35,36)(H,37,38)/t25-,27+/m1/s1
InChIKeyCFHSCTLYZONDFJ-VPUSJEBWSA-N
MW521.55 g/mol
LogP6.00
Rot. Bonds7

About 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid

4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid (PubChem CID 126611308) has the molecular formula C31H24FN3O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid
PubChem CID126611308
Molecular FormulaC31H24FN3O4
Molecular Weight521.55 g/mol
Exact Mass521.18
IUPAC Name4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid
SMILESNc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C31H24FN3O4/c32-23-8-5-18(6-9-23)26-13-21(17-1-3-19(4-2-17)31(37)38)11-22-12-24(39-29(22)26)16-35-30(36)27-14-25(27)20-7-10-28(33)34-15-20/h1-13,15,25,27H,14,16H2,(H2,33,34)(H,35,36)(H,37,38)/t25-,27+/m1/s1
InChIKeyCFHSCTLYZONDFJ-VPUSJEBWSA-N
XLogP6.00
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-2-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611316
2-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611403
2-(6-amino-3-pyridinyl)-N-[2-[7-(4-fluorophenyl)-5-(4-formylphenyl)-1-benzofuran-2-yl]ethyl]cyclopropane-1-carboxamide;4,4-difluoro-1-methylpiperidine
CID 145262593
1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one
CID 147973625
2-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611327
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123508722
3-(6-amino-3-pyridinyl)-N-[[5-bromo-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 175738109
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 163600868
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123736468
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 135369949
3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123727114

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid (CID 126611308) is 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid is Nc1ccc([C@H]2C[C@@H]2C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.
What is the InChIKey of 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid?
The InChIKey is CFHSCTLYZONDFJ-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H24FN3O4/c32-23-8-5-18(6-9-23)26-13-21(17-1-3-19(4-2-17)31(37)38)11-22-12-24(39-29(22)26)16-35-30(36)27-14-25(27)20-7-10-28(33)34-15-20/h1-13,15,25,27H,14,16H2,(H2,33,34)(H,35,36)(H,37,38)/t25-,27+/m1/s1.
What are the key properties of 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid?
4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid has a molecular weight of 521.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(1S,2S)-2-(6-amino-3-pyridinyl)cyclopropanecarbonyl]amino]methyl]-7-(4-fluorophenyl)-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 126611308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).