[1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

C31H30FN5O — CID 18410183

IUPAC[1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccccc3F)cc2-c2cccc3ccccc23)CC1
InChIInChI=1S/C31H30FN5O/c1-34-13-15-36(16-14-34)31(38)29-21-35(20-28(29)27-11-6-9-23-7-2-4-10-26(23)27)19-25-17-33-22-37(25)18-24-8-3-5-12-30(24)32/h2-12,17,20-22H,13-16,18-19H2,1H3
InChIKeyVQXGSBVBEUHCTO-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.13
Rot. Bonds6

About [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 18410183) has the molecular formula C31H30FN5O and a molecular weight of 507.61 g/mol. Its IUPAC name is [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID18410183
Molecular FormulaC31H30FN5O
Molecular Weight507.61 g/mol
Exact Mass507.24
IUPAC Name[1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccccc3F)cc2-c2cccc3ccccc23)CC1
InChIInChI=1S/C31H30FN5O/c1-34-13-15-36(16-14-34)31(38)29-21-35(20-28(29)27-11-6-9-23-7-2-4-10-26(23)27)19-25-17-33-22-37(25)18-24-8-3-5-12-30(24)32/h2-12,17,20-22H,13-16,18-19H2,1H3
InChIKeyVQXGSBVBEUHCTO-UHFFFAOYSA-N
XLogP5.13
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Ethyl-5-fluoro-9-methyl-13-[2-(naphthalen-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470740
LB42708
CID 10099206
4-Methyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10694900
LB-42908
CID 91623355
4-ethyl-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 10624048
2-[2-(6-Methyl-3-phenylimidazo[4,5-b]pyridin-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 155527562
6-Methyl-pyridine-2-carboxylic acid {3-[4-(2-naphthalen-1-yl-acetylamino)-imidazol-1-yl]-cyclobutyl}-amide
CID 10114110
N-[3-[4-[(2-naphthalen-1-ylacetyl)amino]imidazol-1-yl]cyclobutyl]pyridine-2-carboxamide
CID 10224259
[1-(3H-Imidazol-4-ylmethyl)-7-pyridin-4-yl-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-naphthalen-1-yl-methanone
CID 10527921
4-Fluoro-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10551723
6-(4-Fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-piperidine-1-carbonyl]-indole-1-carboxylic acid dimethylamide
CID 10554403
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 10602310

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 18410183) is [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccccc3F)cc2-c2cccc3ccccc23)CC1.
What is the InChIKey of [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VQXGSBVBEUHCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O/c1-34-13-15-36(16-14-34)31(38)29-21-35(20-28(29)27-11-6-9-23-7-2-4-10-26(23)27)19-25-17-33-22-37(25)18-24-8-3-5-12-30(24)32/h2-12,17,20-22H,13-16,18-19H2,1H3.
What are the key properties of [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 507.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(2-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 18410183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).