[(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C33H36F3N3O — CID 118734680

IUPAC[(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(-c4cccnc4)ccc32)C1
InChIInChI=1S/C33H36F3N3O/c1-21(2)32(31(40)39-15-12-22-5-8-27(33(34,35)36)17-26(22)20-39)13-11-28(18-32)38-30-10-7-24-16-23(6-9-29(24)30)25-4-3-14-37-19-25/h3-6,8-9,14,16-17,19,21,28,30,38H,7,10-13,15,18,20H2,1-2H3/t28-,30?,32+/m1/s1
InChIKeyANARUSDEEXNZJU-LSUJFNKPSA-N
MW547.67 g/mol
LogP7.12
Rot. Bonds5

About [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 118734680) has the molecular formula C33H36F3N3O and a molecular weight of 547.67 g/mol. Its IUPAC name is [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID118734680
Molecular FormulaC33H36F3N3O
Molecular Weight547.67 g/mol
Exact Mass547.28
IUPAC Name[(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(-c4cccnc4)ccc32)C1
InChIInChI=1S/C33H36F3N3O/c1-21(2)32(31(40)39-15-12-22-5-8-27(33(34,35)36)17-26(22)20-39)13-11-28(18-32)38-30-10-7-24-16-23(6-9-29(24)30)25-4-3-14-37-19-25/h3-6,8-9,14,16-17,19,21,28,30,38H,7,10-13,15,18,20H2,1-2H3/t28-,30?,32+/m1/s1
InChIKeyANARUSDEEXNZJU-LSUJFNKPSA-N
XLogP7.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(4-(pyridin-3-yl)piperidin-1-yl)cyclopentanecarboxamide
CID 10325032
[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 118734571
[(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734683
[(1S,3R)-3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734684
US20250025443, Example 369
CID 90670166
[(2R,3aR,6aR)-2-(pentan-3-ylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71518405
[(2R,3aR,6aR)-2-(cyclohexylamino)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71518407
1-[(2-pyridin-3-ylphenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
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1-[(2-pyridin-3-ylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 134803496
6'-(1,1-Difluoroethyl)-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118734680) is [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3cc(-c4cccnc4)ccc32)C1.
What is the InChIKey of [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ANARUSDEEXNZJU-LSUJFNKPSA-N. The full InChI is InChI=1S/C33H36F3N3O/c1-21(2)32(31(40)39-15-12-22-5-8-27(33(34,35)36)17-26(22)20-39)13-11-28(18-32)38-30-10-7-24-16-23(6-9-29(24)30)25-4-3-14-37-19-25/h3-6,8-9,14,16-17,19,21,28,30,38H,7,10-13,15,18,20H2,1-2H3/t28-,30?,32+/m1/s1.
What are the key properties of [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 547.67 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-propan-2-yl-3-[(5-pyridin-3-yl-2,3-dihydro-1H-inden-1-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 118734680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).