4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C25H28F3N3O4S2 — CID 178035600

IUPAC4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCC(C)Cc1cc(-c2ccc([C@@H]3CCc4nccn43)c(F)c2)c(S(=O)(=O)NC(=O)OCCCC(F)F)s1
InChIInChI=1S/C25H28F3N3O4S2/c1-15(2)12-17-14-19(24(36-17)37(33,34)30-25(32)35-11-3-4-22(27)28)16-5-6-18(20(26)13-16)21-7-8-23-29-9-10-31(21)23/h5-6,9-10,13-15,21-22H,3-4,7-8,11-12H2,1-2H3,(H,30,32)/t21-/m0/s1
InChIKeyZOVPSUSFOWIWMQ-NRFANRHFSA-N
MW555.64 g/mol
LogP5.95
Rot. Bonds10

About 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 178035600) has the molecular formula C25H28F3N3O4S2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Name4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID178035600
Molecular FormulaC25H28F3N3O4S2
Molecular Weight555.64 g/mol
Exact Mass555.15
IUPAC Name4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCC(C)Cc1cc(-c2ccc([C@@H]3CCc4nccn43)c(F)c2)c(S(=O)(=O)NC(=O)OCCCC(F)F)s1
InChIInChI=1S/C25H28F3N3O4S2/c1-15(2)12-17-14-19(24(36-17)37(33,34)30-25(32)35-11-3-4-22(27)28)16-5-6-18(20(26)13-16)21-7-8-23-29-9-10-31(21)23/h5-6,9-10,13-15,21-22H,3-4,7-8,11-12H2,1-2H3,(H,30,32)/t21-/m0/s1
InChIKeyZOVPSUSFOWIWMQ-NRFANRHFSA-N
XLogP5.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 178035600) is 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CC(C)Cc1cc(-c2ccc([C@@H]3CCc4nccn43)c(F)c2)c(S(=O)(=O)NC(=O)OCCCC(F)F)s1.
What is the InChIKey of 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is ZOVPSUSFOWIWMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28F3N3O4S2/c1-15(2)12-17-14-19(24(36-17)37(33,34)30-25(32)35-11-3-4-22(27)28)16-5-6-18(20(26)13-16)21-7-8-23-29-9-10-31(21)23/h5-6,9-10,13-15,21-22H,3-4,7-8,11-12H2,1-2H3,(H,30,32)/t21-/m0/s1.
What are the key properties of 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 555.64 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutyl N-[3-[4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]-3-fluorophenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 178035600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).