1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide

C21H22F3N3O — CID 164841067

IUPAC1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide
SMILESCNC(=O)N1CCc2ccccc2C1(c1ccc(F)cc1)[C@H]1CNCC1(F)F
InChIInChI=1S/C21H22F3N3O/c1-25-19(28)27-11-10-14-4-2-3-5-17(14)21(27,15-6-8-16(22)9-7-15)18-12-26-13-20(18,23)24/h2-9,18,26H,10-13H2,1H3,(H,25,28)/t18-,21?/m0/s1
InChIKeyPGORLQOHHJPGDN-YMXDCFFPSA-N
MW389.42 g/mol
LogP3.12
Rot. Bonds2

About 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide

1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide (PubChem CID 164841067) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide
PubChem CID164841067
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide
SMILESCNC(=O)N1CCc2ccccc2C1(c1ccc(F)cc1)[C@H]1CNCC1(F)F
InChIInChI=1S/C21H22F3N3O/c1-25-19(28)27-11-10-14-4-2-3-5-17(14)21(27,15-6-8-16(22)9-7-15)18-12-26-13-20(18,23)24/h2-9,18,26H,10-13H2,1H3,(H,25,28)/t18-,21?/m0/s1
InChIKeyPGORLQOHHJPGDN-YMXDCFFPSA-N
XLogP3.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide
CID 164841115
[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate
CID 175596647
(1R)-1-(1-azabicyclo[2.2.2]octan-3-yl)-1-phenyl-3,4-dihydroisoquinoline-2-carboxylic acid
CID 71140907
[(3R)-4,4-difluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397604
1-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
CID 68921414
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methanone
CID 120657959
(3R)-3-(hydroxymethyl)-N-[[(1R)-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]piperidine-1-carboxamide
CID 97334309
(1S)-1-phenyl-1-prop-2-enyl-3,4-dihydroisoquinoline-2-carboxylic acid
CID 67438482
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-methyl-1-[4-(1,2,4-triazol-4-yl)phenyl]-3,4-dihydroisoquinoline-2-carboxamide
CID 170615950
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113214312
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
1-(2,3-dihydroindol-1-yl)-2-(4-fluorophenyl)ethane-1,2-dione
CID 82123544

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide (CID 164841067) is 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide is CNC(=O)N1CCc2ccccc2C1(c1ccc(F)cc1)[C@H]1CNCC1(F)F.
What is the InChIKey of 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide?
The InChIKey is PGORLQOHHJPGDN-YMXDCFFPSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-25-19(28)27-11-10-14-4-2-3-5-17(14)21(27,15-6-8-16(22)9-7-15)18-12-26-13-20(18,23)24/h2-9,18,26H,10-13H2,1H3,(H,25,28)/t18-,21?/m0/s1.
What are the key properties of 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide?
1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4,4-difluoropyrrolidin-3-yl]-1-(4-fluorophenyl)-N-methyl-3,4-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 164841067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).