4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide

C28H27FN6O2S — CID 137078657

IUPAC4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(-c3ccc(S(=O)(=O)NC)cc3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C28H27FN6O2S/c1-31-38(36,37)22-12-10-19(11-13-22)23-7-3-8-24(33-23)25-18-32-28(34-25)15-14-27(30)35-16-4-9-26(35)20-5-2-6-21(29)17-20/h2-3,5-8,10-15,17-18,26,30-31H,4,9,16H2,1H3,(H,32,34)/b15-14?,30-27+/t26-/m1/s1
InChIKeyZIDNHVXOSIGXQM-URDKKMTGSA-N
MW530.63 g/mol
LogP5.01
Rot. Bonds7

About 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide

4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide (PubChem CID 137078657) has the molecular formula C28H27FN6O2S and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide
PubChem CID137078657
Molecular FormulaC28H27FN6O2S
Molecular Weight530.63 g/mol
Exact Mass530.19
IUPAC Name4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(-c3ccc(S(=O)(=O)NC)cc3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C28H27FN6O2S/c1-31-38(36,37)22-12-10-19(11-13-22)23-7-3-8-24(33-23)25-18-32-28(34-25)15-14-27(30)35-16-4-9-26(35)20-5-2-6-21(29)17-20/h2-3,5-8,10-15,17-18,26,30-31H,4,9,16H2,1H3,(H,32,34)/b15-14?,30-27+/t26-/m1/s1
InChIKeyZIDNHVXOSIGXQM-URDKKMTGSA-N
XLogP5.01
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Adezmapimod, (S)-
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{4-[5-(4-Fluoro-phenyl)-2-methylsulfanyl-3H-imidazol-4-yl]-pyridin-2-yl}-(1-phenyl-ethyl)-amine
CID 10862355
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
ML-3403
CID 6419739
4-[5-(4-Fluorophenyl)-2-(4-methanesulfinyl-benzylsulfanyl)-3H-imidazol-4-yl]pyridine
CID 9845197
N-[2-(2,5-diphenyl-1H-imidazol-4-yl)ethyl]-4-pentylbenzene-1-sulfonamide
CID 24825344
2,4,5-Tri-substituted imidazole, 6b
CID 24825345
4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-(2-phenylphenyl)benzene-1-sulfonamide
CID 121231398
N-[2-(2-fluorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483308
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[4-(2-pyridyl)piperazin-1-yl]benzenesulfonamide
CID 483310
N-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483311

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide (CID 137078657) is 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide is [H]/N=C(\C=Cc1ncc(-c2cccc(-c3ccc(S(=O)(=O)NC)cc3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide?
The InChIKey is ZIDNHVXOSIGXQM-URDKKMTGSA-N. The full InChI is InChI=1S/C28H27FN6O2S/c1-31-38(36,37)22-12-10-19(11-13-22)23-7-3-8-24(33-23)25-18-32-28(34-25)15-14-27(30)35-16-4-9-26(35)20-5-2-6-21(29)17-20/h2-3,5-8,10-15,17-18,26,30-31H,4,9,16H2,1H3,(H,32,34)/b15-14?,30-27+/t26-/m1/s1.
What are the key properties of 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide?
4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide has a molecular weight of 530.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 137078657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).