N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide

C24H30FN5O2 — CID 162654809

IUPACN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C24H30FN5O2/c1-3-19(31)7-5-4-6-8-20(28-24(32)17-14-30(2)15-17)22-21(13-26)27-23(29-22)16-9-11-18(25)12-10-16/h9-12,17,20H,3-8,14-15H2,1-2H3,(H,27,29)(H,28,32)/t20-/m0/s1
InChIKeyQQGKDRSESGQPHS-FQEVSTJZSA-N
MW439.54 g/mol
LogP3.74
Rot. Bonds11

About N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide (PubChem CID 162654809) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
PubChem CID162654809
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C24H30FN5O2/c1-3-19(31)7-5-4-6-8-20(28-24(32)17-14-30(2)15-17)22-21(13-26)27-23(29-22)16-9-11-18(25)12-10-16/h9-12,17,20H,3-8,14-15H2,1-2H3,(H,27,29)(H,28,32)/t20-/m0/s1
InChIKeyQQGKDRSESGQPHS-FQEVSTJZSA-N
XLogP3.74
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide (CID 162654809) is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.
What is the InChIKey of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
The InChIKey is QQGKDRSESGQPHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-3-19(31)7-5-4-6-8-20(28-24(32)17-14-30(2)15-17)22-21(13-26)27-23(29-22)16-9-11-18(25)12-10-16/h9-12,17,20H,3-8,14-15H2,1-2H3,(H,27,29)(H,28,32)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 162654809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).