propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate

C27H25N7O4 — CID 175002660

IUPACpropyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate
SMILESCCCOC(=O)Cn1cnnc1-c1cccc(NC(=O)c2cc3c(-n4cnc(C5CC5)c4)cccc3o2)n1
InChIInChI=1S/C27H25N7O4/c1-2-11-37-25(35)14-34-16-29-32-26(34)19-5-3-8-24(30-19)31-27(36)23-12-18-21(6-4-7-22(18)38-23)33-13-20(28-15-33)17-9-10-17/h3-8,12-13,15-17H,2,9-11,14H2,1H3,(H,30,31,36)
InChIKeyOCTRAWPKJZXSJZ-UHFFFAOYSA-N
MW511.54 g/mol
LogP4.35
Rot. Bonds9

About propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate

propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate (PubChem CID 175002660) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate
PubChem CID175002660
Molecular FormulaC27H25N7O4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Namepropyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate
SMILESCCCOC(=O)Cn1cnnc1-c1cccc(NC(=O)c2cc3c(-n4cnc(C5CC5)c4)cccc3o2)n1
InChIInChI=1S/C27H25N7O4/c1-2-11-37-25(35)14-34-16-29-32-26(34)19-5-3-8-24(30-19)31-27(36)23-12-18-21(6-4-7-22(18)38-23)33-13-20(28-15-33)17-9-10-17/h3-8,12-13,15-17H,2,9-11,14H2,1H3,(H,30,31,36)
InChIKeyOCTRAWPKJZXSJZ-UHFFFAOYSA-N
XLogP4.35
TPSA129.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate with MolForge

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Related Compounds

4-(4-cyclopropylimidazol-1-yl)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide
CID 142499843
4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl chloride
CID 142499957
2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 153293866
propyl 2-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]acetate
CID 175002110
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 71245263
2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 153293844
5-(4-cyclopropylimidazol-1-yl)-4-(2-methoxyethoxy)-2-[(4-methoxyphenyl)methylamino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 153293842
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 71245288
4-chloro-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 153293852
(E)-but-2-enedioic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 121439236
5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 71245265
5-(4-cyclopropylimidazol-1-yl)-N-[6-[(5R)-5-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-fluoro-4-methylbenzamide;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride
CID 158719230

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate?
The IUPAC name of propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate (CID 175002660) is propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate is CCCOC(=O)Cn1cnnc1-c1cccc(NC(=O)c2cc3c(-n4cnc(C5CC5)c4)cccc3o2)n1.
What is the InChIKey of propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate?
The InChIKey is OCTRAWPKJZXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4/c1-2-11-37-25(35)14-34-16-29-32-26(34)19-5-3-8-24(30-19)31-27(36)23-12-18-21(6-4-7-22(18)38-23)33-13-20(28-15-33)17-9-10-17/h3-8,12-13,15-17H,2,9-11,14H2,1H3,(H,30,31,36).
What are the key properties of propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate?
propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate has a molecular weight of 511.54 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-[6-[[4-(4-cyclopropylimidazol-1-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 175002660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).