(2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile

C17H11BrF2N2 — CID 58594306

IUPAC(2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile
SMILESN#C[C@H]1CC(c2c(F)cccc2F)=N[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H11BrF2N2/c18-12-6-4-10(5-7-12)17-11(9-21)8-15(22-17)16-13(19)2-1-3-14(16)20/h1-7,11,17H,8H2/t11-,17+/m1/s1
InChIKeyVWCZONQKNCJVTO-DIFFPNOSSA-N
MW361.19 g/mol
LogP4.80
Rot. Bonds2

About (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile

(2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile (PubChem CID 58594306) has the molecular formula C17H11BrF2N2 and a molecular weight of 361.19 g/mol. Its IUPAC name is (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile
PubChem CID58594306
Molecular FormulaC17H11BrF2N2
Molecular Weight361.19 g/mol
Exact Mass360.01
IUPAC Name(2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile
SMILESN#C[C@H]1CC(c2c(F)cccc2F)=N[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H11BrF2N2/c18-12-6-4-10(5-7-12)17-11(9-21)8-15(22-17)16-13(19)2-1-3-14(16)20/h1-7,11,17H,8H2/t11-,17+/m1/s1
InChIKeyVWCZONQKNCJVTO-DIFFPNOSSA-N
XLogP4.80
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromophenyl)-3,3,3-trifluoropropyl]-1,1-diphenylmethanimine
CID 166446424
3-(4-bromophenyl)-2-phenyl-2H-azirine
CID 141497719
(2R)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 9858967
2H-Pyrrole, 2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-
CID 10268649
4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]benzonitrile
CID 12056196
2-(4-bromophenyl)-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole
CID 12056592
5-(4-bromophenyl)-2-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 21918436
2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile
CID 22250612
2-(4-bromo-2-fluorophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58664401
5-(2-bromophenyl)-2-(3,4-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915223
5-(2-bromophenyl)-2-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915229
2-[4-(4-bromophenyl)phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915257

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile?
The IUPAC name of (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile (CID 58594306) is (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile.
What is the SMILES notation for (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile?
The canonical SMILES for (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile is N#C[C@H]1CC(c2c(F)cccc2F)=N[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile?
The InChIKey is VWCZONQKNCJVTO-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H11BrF2N2/c18-12-6-4-10(5-7-12)17-11(9-21)8-15(22-17)16-13(19)2-1-3-14(16)20/h1-7,11,17H,8H2/t11-,17+/m1/s1.
What are the key properties of (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile?
(2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile has a molecular weight of 361.19 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile is sourced from PubChem (CID 58594306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).