(1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole

C20H14F3N3 — CID 172643264

IUPAC(1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
SMILESFC(F)(F)[C@]1(c2ccccc2)[C@H]2c3ccccc3N(c3ncccn3)[C@H]21
InChIInChI=1S/C20H14F3N3/c21-20(22,23)19(13-7-2-1-3-8-13)16-14-9-4-5-10-15(14)26(17(16)19)18-24-11-6-12-25-18/h1-12,16-17H/t16-,17+,19+/m0/s1
InChIKeyFDRQVFJZKYZNOH-YQVWRLOYSA-N
MW353.35 g/mol
LogP4.59
Rot. Bonds2

About (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole

(1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole (PubChem CID 172643264) has the molecular formula C20H14F3N3 and a molecular weight of 353.35 g/mol. Its IUPAC name is (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole.

Molecular Properties

Compound Name(1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
PubChem CID172643264
Molecular FormulaC20H14F3N3
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name(1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
SMILESFC(F)(F)[C@]1(c2ccccc2)[C@H]2c3ccccc3N(c3ncccn3)[C@H]21
InChIInChI=1S/C20H14F3N3/c21-20(22,23)19(13-7-2-1-3-8-13)16-14-9-4-5-10-15(14)26(17(16)19)18-24-11-6-12-25-18/h1-12,16-17H/t16-,17+,19+/m0/s1
InChIKeyFDRQVFJZKYZNOH-YQVWRLOYSA-N
XLogP4.59
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole with MolForge

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Related Compounds

1-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(pyrimidin-5-yl)-1H-indole
CID 52942395
4-(Trifluoromethyl)-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine
CID 72195642
5-Fluoro-2,4-diindolinylpyrimidine
CID 926200
(+/-)-4-(1-(2-(1H-indol-3-yl)ethyl)piperidin-3-yl)-N-cyclopropylpyrimidin-2-amine
CID 44591228
N-cyclopropyl-4-(1-(2-(5-fluoro-1H-indol-3-yl)ethyl)piperidin-3-yl)pyrimidin-2-amine
CID 44591246
N-cyclopropyl-4-(1-(2-(7-fluoro-1H-indol-3-yl)ethyl)piperidin-3-yl)pyrimidin-2-amine
CID 44591261
N-cyclopropyl-4-(1-(2-(6-fluoro-1H-indol-3-yl)ethyl)piperidin-3-yl)pyrimidin-2-amine
CID 44591262
1-[[4,4-Difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]imidazo[1,5-a]pyridine
CID 134154730
(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
CID 137656135
4-(5-Fluoro-2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine
CID 71469232
3-(3,5-Difluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
CID 129091893
3-(3-Fluorophenyl)-1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
CID 129092950

Frequently Asked Questions

What is the IUPAC name of (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The IUPAC name of (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole (CID 172643264) is (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole.
What is the SMILES notation for (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The canonical SMILES for (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole is FC(F)(F)[C@]1(c2ccccc2)[C@H]2c3ccccc3N(c3ncccn3)[C@H]21.
What is the InChIKey of (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The InChIKey is FDRQVFJZKYZNOH-YQVWRLOYSA-N. The full InChI is InChI=1S/C20H14F3N3/c21-20(22,23)19(13-7-2-1-3-8-13)16-14-9-4-5-10-15(14)26(17(16)19)18-24-11-6-12-25-18/h1-12,16-17H/t16-,17+,19+/m0/s1.
What are the key properties of (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
(1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole has a molecular weight of 353.35 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,6bR)-1-phenyl-2-pyrimidin-2-yl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole is sourced from PubChem (CID 172643264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).