6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C29H26F4N4O — CID 146764143

IUPAC6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccc(F)cc2)C(=O)C4)ccn1
InChIInChI=1S/C29H26F4N4O/c1-17-8-19(6-7-34-17)28-24-10-22-13-37(27(38)11-20(22)9-21(24)12-35-28)26-15-36(16-29(31,32)33)14-25(26)18-2-4-23(30)5-3-18/h2-10,25-26H,11-16H2,1H3/t25-,26+/m0/s1
InChIKeyRQCIYYIRAXLAGD-IZZNHLLZSA-N
MW522.55 g/mol
LogP4.80
Rot. Bonds4

About 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 146764143) has the molecular formula C29H26F4N4O and a molecular weight of 522.55 g/mol. Its IUPAC name is 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID146764143
Molecular FormulaC29H26F4N4O
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccc(F)cc2)C(=O)C4)ccn1
InChIInChI=1S/C29H26F4N4O/c1-17-8-19(6-7-34-17)28-24-10-22-13-37(27(38)11-20(22)9-21(24)12-35-28)26-15-36(16-29(31,32)33)14-25(26)18-2-4-23(30)5-3-18/h2-10,25-26H,11-16H2,1H3/t25-,26+/m0/s1
InChIKeyRQCIYYIRAXLAGD-IZZNHLLZSA-N
XLogP4.80
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9871754
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10053205
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(5-oxopyrrolidin-3-yl)pyridin-3-yl]-N,2-dimethylpropanamide
CID 52932923
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10650263
(S)-1-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-5(4H)-yl)-2-(2-fluoro-6-(trifluoromethyl)phenyl)ethanone
CID 44432643
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CID 10364589
[4-(2-Naphthalen-2-yl-acetyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile; hydrate
CID 10384542
10-(4-Methylphenyl)-6-[3,5-bis(trifluoromethyl)benzyl]-7,8-dihydro-9H-1,6,8a-triazaanthracene-5(6H),9-dione
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US10251893, Cpd 104
CID 58447881
2,2-Diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 1131733
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CID 44408766
(S)-1-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-5(4H)-yl)-2-(2-(trifluoromethyl)phenyl)ethanone
CID 44432642

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 146764143) is 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1cc(C2=NCc3cc4c(cc32)CN([C@@H]2CN(CC(F)(F)F)C[C@H]2c2ccc(F)cc2)C(=O)C4)ccn1.
What is the InChIKey of 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is RQCIYYIRAXLAGD-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H26F4N4O/c1-17-8-19(6-7-34-17)28-24-10-22-13-37(27(38)11-20(22)9-21(24)12-35-28)26-15-36(16-29(31,32)33)14-25(26)18-2-4-23(30)5-3-18/h2-10,25-26H,11-16H2,1H3/t25-,26+/m0/s1.
What are the key properties of 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 522.55 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-4-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 146764143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).