2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide

C26H22FN5O3 — CID 18475869

IUPAC2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide
SMILESCC(NC(=O)Cc1cncn1Cc1ccc(C#N)c(F)c1)C(=O)Nc1cccc2ccc(O)cc12
InChIInChI=1S/C26H22FN5O3/c1-16(26(35)31-24-4-2-3-18-7-8-21(33)11-22(18)24)30-25(34)10-20-13-29-15-32(20)14-17-5-6-19(12-28)23(27)9-17/h2-9,11,13,15-16,33H,10,14H2,1H3,(H,30,34)(H,31,35)
InChIKeyZWEQAPSEBCQUIN-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.49
Rot. Bonds7

About 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide

2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide (PubChem CID 18475869) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide
PubChem CID18475869
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide
SMILESCC(NC(=O)Cc1cncn1Cc1ccc(C#N)c(F)c1)C(=O)Nc1cccc2ccc(O)cc12
InChIInChI=1S/C26H22FN5O3/c1-16(26(35)31-24-4-2-3-18-7-8-21(33)11-22(18)24)30-25(34)10-20-13-29-15-32(20)14-17-5-6-19(12-28)23(27)9-17/h2-9,11,13,15-16,33H,10,14H2,1H3,(H,30,34)(H,31,35)
InChIKeyZWEQAPSEBCQUIN-UHFFFAOYSA-N
XLogP3.49
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide?
The IUPAC name of 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide (CID 18475869) is 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide.
What is the SMILES notation for 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide?
The canonical SMILES for 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide is CC(NC(=O)Cc1cncn1Cc1ccc(C#N)c(F)c1)C(=O)Nc1cccc2ccc(O)cc12.
What is the InChIKey of 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide?
The InChIKey is ZWEQAPSEBCQUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-16(26(35)31-24-4-2-3-18-7-8-21(33)11-22(18)24)30-25(34)10-20-13-29-15-32(20)14-17-5-6-19(12-28)23(27)9-17/h2-9,11,13,15-16,33H,10,14H2,1H3,(H,30,34)(H,31,35).
What are the key properties of 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide?
2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide has a molecular weight of 471.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetyl]amino]-N-(7-hydroxynaphthalen-1-yl)propanamide is sourced from PubChem (CID 18475869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).