4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide

C29H30FN5O3S — CID 167103151

IUPAC4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide
SMILESCOc1nc2ccccc2cc1-c1cnc(C2(CCCCNC(=O)c3ccc(F)cc3SC)CCC(=O)N2)[nH]1
InChIInChI=1S/C29H30FN5O3S/c1-38-27-21(15-18-7-3-4-8-22(18)33-27)23-17-32-28(34-23)29(13-11-25(36)35-29)12-5-6-14-31-26(37)20-10-9-19(30)16-24(20)39-2/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H,31,37)(H,32,34)(H,35,36)
InChIKeyBVVXZXAIPHEXBP-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.20
Rot. Bonds10

About 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide

4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide (PubChem CID 167103151) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide
PubChem CID167103151
Molecular FormulaC29H30FN5O3S
Molecular Weight547.66 g/mol
Exact Mass547.21
IUPAC Name4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide
SMILESCOc1nc2ccccc2cc1-c1cnc(C2(CCCCNC(=O)c3ccc(F)cc3SC)CCC(=O)N2)[nH]1
InChIInChI=1S/C29H30FN5O3S/c1-38-27-21(15-18-7-3-4-8-22(18)33-27)23-17-32-28(34-23)29(13-11-25(36)35-29)12-5-6-14-31-26(37)20-10-9-19(30)16-24(20)39-2/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H,31,37)(H,32,34)(H,35,36)
InChIKeyBVVXZXAIPHEXBP-UHFFFAOYSA-N
XLogP5.20
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 156017949
(S)-N-(1-(5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl)thiazole-5-carboxamide
CID 74221662
(2R,3R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 153582210
(2S,3R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 156014230
(2R,3S)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 156019913
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-[(2-methylsulfanylbenzoyl)amino]pentyl]-1,3-thiazole-5-carboxamide
CID 162647804
2-(1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]acetamide
CID 164625922
(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-[[2-(triazol-1-yl)acetyl]amino]heptanamide
CID 118453221
3-(5-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118453978
3-(3-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463759
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(6-methoxy-2-pyridinyl)quinoxaline-6-carboxamide
CID 118463814
4-ethoxy-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinazoline-7-carboxamide
CID 122423904

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide?
The IUPAC name of 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide (CID 167103151) is 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide is COc1nc2ccccc2cc1-c1cnc(C2(CCCCNC(=O)c3ccc(F)cc3SC)CCC(=O)N2)[nH]1.
What is the InChIKey of 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide?
The InChIKey is BVVXZXAIPHEXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c1-38-27-21(15-18-7-3-4-8-22(18)33-27)23-17-32-28(34-23)29(13-11-25(36)35-29)12-5-6-14-31-26(37)20-10-9-19(30)16-24(20)39-2/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H,31,37)(H,32,34)(H,35,36).
What are the key properties of 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide?
4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide has a molecular weight of 547.66 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-5-oxopyrrolidin-2-yl]butyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 167103151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).