N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide

C30H25FN6O2 — CID 54003020

IUPACN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide
SMILESCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)NC(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C30H25FN6O2/c1-2-37-26(20-6-9-24(10-7-20)36-14-13-32-19-36)18-34-29(37)25(17-23-5-3-4-12-33-23)35-30(38)28-16-21-15-22(31)8-11-27(21)39-28/h3-16,18-19,25H,2,17H2,1H3,(H,35,38)
InChIKeyKMXZNTXCONPIKA-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.75
Rot. Bonds8

About N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide

N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide (PubChem CID 54003020) has the molecular formula C30H25FN6O2 and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide
PubChem CID54003020
Molecular FormulaC30H25FN6O2
Molecular Weight520.57 g/mol
Exact Mass520.20
IUPAC NameN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide
SMILESCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)NC(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C30H25FN6O2/c1-2-37-26(20-6-9-24(10-7-20)36-14-13-32-19-36)18-34-29(37)25(17-23-5-3-4-12-33-23)35-30(38)28-16-21-15-22(31)8-11-27(21)39-28/h3-16,18-19,25H,2,17H2,1H3,(H,35,38)
InChIKeyKMXZNTXCONPIKA-UHFFFAOYSA-N
XLogP5.75
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide (3)
CID 122362931
N-[3-(1H-imidazol-1-yl)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3146651
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1-benzofuran-2-carboxamide
CID 25232347
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzofuran-2-carboxamide
CID 46886504
4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917419
N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917491
4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917492
N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917631
4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917633
N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917634
4-[5-[(3,5-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917635
N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917770

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide (CID 54003020) is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide is CCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)NC(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is KMXZNTXCONPIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2/c1-2-37-26(20-6-9-24(10-7-20)36-14-13-32-19-36)18-34-29(37)25(17-23-5-3-4-12-33-23)35-30(38)28-16-21-15-22(31)8-11-27(21)39-28/h3-16,18-19,25H,2,17H2,1H3,(H,35,38).
What are the key properties of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide?
N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-5-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54003020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).