6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline

C20H22F3N3 — CID 170011667

IUPAC6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc2c(c([C@@H]3CCCN3)c1)CN(c1ccnc(C(F)(F)F)c1)CC2
InChIInChI=1S/C20H22F3N3/c1-13-9-14-5-8-26(15-4-7-25-19(11-15)20(21,22)23)12-17(14)16(10-13)18-3-2-6-24-18/h4,7,9-11,18,24H,2-3,5-6,8,12H2,1H3/t18-/m0/s1
InChIKeyPJVNCCXBZWVKCL-SFHVURJKSA-N
MW361.41 g/mol
LogP4.40
Rot. Bonds2

About 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline

6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 170011667) has the molecular formula C20H22F3N3 and a molecular weight of 361.41 g/mol. Its IUPAC name is 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline
PubChem CID170011667
Molecular FormulaC20H22F3N3
Molecular Weight361.41 g/mol
Exact Mass361.18
IUPAC Name6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc2c(c([C@@H]3CCCN3)c1)CN(c1ccnc(C(F)(F)F)c1)CC2
InChIInChI=1S/C20H22F3N3/c1-13-9-14-5-8-26(15-4-7-25-19(11-15)20(21,22)23)12-17(14)16(10-13)18-3-2-6-24-18/h4,7,9-11,18,24H,2-3,5-6,8,12H2,1H3/t18-/m0/s1
InChIKeyPJVNCCXBZWVKCL-SFHVURJKSA-N
XLogP4.40
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline (CID 170011667) is 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline is Cc1cc2c(c([C@@H]3CCCN3)c1)CN(c1ccnc(C(F)(F)F)c1)CC2.
What is the InChIKey of 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is PJVNCCXBZWVKCL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22F3N3/c1-13-9-14-5-8-26(15-4-7-25-19(11-15)20(21,22)23)12-17(14)16(10-13)18-3-2-6-24-18/h4,7,9-11,18,24H,2-3,5-6,8,12H2,1H3/t18-/m0/s1.
What are the key properties of 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline?
6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 361.41 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170011667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).