3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal

C26H22F3N5O2 — CID 145169405

IUPAC3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal
SMILESCNc1nccc(Oc2ccc3c(c2)[C@@H]2[C@H](N3)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1CCC=O
InChIInChI=1S/C26H22F3N5O2/c1-30-24-15(3-2-10-35)20(8-9-31-24)36-14-5-7-17-16(12-14)21-22(23(21)32-17)25-33-18-6-4-13(26(27,28)29)11-19(18)34-25/h4-12,21-23,32H,2-3H2,1H3,(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyRNIMMNHVNHOCCR-VABKMULXSA-N
MW493.49 g/mol
LogP5.62
Rot. Bonds7

About 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal

3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal (PubChem CID 145169405) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal.

Molecular Properties

Compound Name3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal
PubChem CID145169405
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal
SMILESCNc1nccc(Oc2ccc3c(c2)[C@@H]2[C@H](N3)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1CCC=O
InChIInChI=1S/C26H22F3N5O2/c1-30-24-15(3-2-10-35)20(8-9-31-24)36-14-5-7-17-16(12-14)21-22(23(21)32-17)25-33-18-6-4-13(26(27,28)29)11-19(18)34-25/h4-12,21-23,32H,2-3H2,1H3,(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1
InChIKeyRNIMMNHVNHOCCR-VABKMULXSA-N
XLogP5.62
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-(methylamino)-4-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3-pyridinyl]propanal
CID 135161500
5-[[(1S,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one
CID 167602939
5-[[(1R,1aR,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 138106579
5-[[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 162569950
N-[4-[[1-[1-methyl-6-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3-propyl-2-pyridinyl]formamide
CID 135245056
5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 145169419
2-(5-methyloxolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455819
N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
CID 81456799
2-(ethoxymethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455926
methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
CID 144728382
(2R,3S)-2-ethyl-3-[2-(6-fluoroquinolin-4-yl)oxyethyl]-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]hexan-1-imine
CID 162614693
sodium;hydride;2-[[4-(2-methoxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 173309556

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal?
The IUPAC name of 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal (CID 145169405) is 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal.
What is the SMILES notation for 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal?
The canonical SMILES for 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal is CNc1nccc(Oc2ccc3c(c2)[C@@H]2[C@H](N3)[C@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)c1CCC=O.
What is the InChIKey of 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal?
The InChIKey is RNIMMNHVNHOCCR-VABKMULXSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-30-24-15(3-2-10-35)20(8-9-31-24)36-14-5-7-17-16(12-14)21-22(23(21)32-17)25-33-18-6-4-13(26(27,28)29)11-19(18)34-25/h4-12,21-23,32H,2-3H2,1H3,(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1.
What are the key properties of 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal?
3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal has a molecular weight of 493.49 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,2,6b-tetrahydrocyclopropa[b]indol-5-yl]oxy]-2-(methylamino)-3-pyridinyl]propanal is sourced from PubChem (CID 145169405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).