2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C33H34ClF3N4O5S — CID 155278848

IUPAC2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC1CCC(CC(C)(O)c2cc(-c3ccccc3)on2)N1S(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)c(F)c(F)c2)n2c1CCCCC2
InChIInChI=1S/C33H34ClF3N4O5S/c1-19-12-13-22(18-33(2,43)27-17-26(46-39-27)20-9-5-3-6-10-20)41(19)47(44,45)31-25-11-7-4-8-14-40(25)30(28(31)34)32(42)38-21-15-23(35)29(37)24(36)16-21/h3,5-6,9-10,15-17,19,22,43H,4,7-8,11-14,18H2,1-2H3,(H,38,42)
InChIKeyDCUDZGWOZKQKPN-UHFFFAOYSA-N
MW691.17 g/mol
LogP7.03
Rot. Bonds8

About 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 155278848) has the molecular formula C33H34ClF3N4O5S and a molecular weight of 691.17 g/mol. Its IUPAC name is 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID155278848
Molecular FormulaC33H34ClF3N4O5S
Molecular Weight691.17 g/mol
Exact Mass690.19
IUPAC Name2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC1CCC(CC(C)(O)c2cc(-c3ccccc3)on2)N1S(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)c(F)c(F)c2)n2c1CCCCC2
InChIInChI=1S/C33H34ClF3N4O5S/c1-19-12-13-22(18-33(2,43)27-17-26(46-39-27)20-9-5-3-6-10-20)41(19)47(44,45)31-25-11-7-4-8-14-40(25)30(28(31)34)32(42)38-21-15-23(35)29(37)24(36)16-21/h3,5-6,9-10,15-17,19,22,43H,4,7-8,11-14,18H2,1-2H3,(H,38,42)
InChIKeyDCUDZGWOZKQKPN-UHFFFAOYSA-N
XLogP7.03
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.17
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-5H-pyrrolizine-3-carboxamide
CID 155278781
N-(3,4-difluorophenyl)-1-[[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylcyclopentyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 155278744
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496341
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
CID 146496069
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496302
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 146496440
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496169
N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496255
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide
CID 146496155
5-(4-chlorophenyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]-1,2-oxazole-3-carboxamide
CID 42279430
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 41417441
2-fluoro-1-[[(3R)-1-(methylsulfamoyl)pyrrolidin-3-yl]sulfamoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 163201834

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 155278848) is 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is CC1CCC(CC(C)(O)c2cc(-c3ccccc3)on2)N1S(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)c(F)c(F)c2)n2c1CCCCC2.
What is the InChIKey of 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is DCUDZGWOZKQKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O5S/c1-19-12-13-22(18-33(2,43)27-17-26(46-39-27)20-9-5-3-6-10-20)41(19)47(44,45)31-25-11-7-4-8-14-40(25)30(28(31)34)32(42)38-21-15-23(35)29(37)24(36)16-21/h3,5-6,9-10,15-17,19,22,43H,4,7-8,11-14,18H2,1-2H3,(H,38,42).
What are the key properties of 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 691.17 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)propyl]-5-methylpyrrolidin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 155278848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).