5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine

C30H30F4N2O2 — CID 129222567

IUPAC5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESC[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(NCC6CCOCC6)cc5C(F)(F)F)ccc4F)ccc3[C@H]12
InChIInChI=1S/C30H30F4N2O2/c1-17-24-12-20-11-22(3-4-23(20)29(17)24)38-16-21-10-19(2-5-27(21)31)25-15-36-28(13-26(25)30(32,33)34)35-14-18-6-8-37-9-7-18/h2-5,10-11,13,15,17-18,24,29H,6-9,12,14,16H2,1H3,(H,35,36)/t17-,24-,29-/m0/s1
InChIKeyMVSSXOAQJVONAM-YZNPHYLBSA-N
MW526.57 g/mol
LogP7.23
Rot. Bonds7

About 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine

5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 129222567) has the molecular formula C30H30F4N2O2 and a molecular weight of 526.57 g/mol. Its IUPAC name is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID129222567
Molecular FormulaC30H30F4N2O2
Molecular Weight526.57 g/mol
Exact Mass526.22
IUPAC Name5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESC[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(NCC6CCOCC6)cc5C(F)(F)F)ccc4F)ccc3[C@H]12
InChIInChI=1S/C30H30F4N2O2/c1-17-24-12-20-11-22(3-4-23(20)29(17)24)38-16-21-10-19(2-5-27(21)31)25-15-36-28(13-26(25)30(32,33)34)35-14-18-6-8-37-9-7-18/h2-5,10-11,13,15,17-18,24,29H,6-9,12,14,16H2,1H3,(H,35,36)/t17-,24-,29-/m0/s1
InChIKeyMVSSXOAQJVONAM-YZNPHYLBSA-N
XLogP7.23
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

7-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-1,5-dimethylpyrazolo[4,3-b]pyridine;6-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-7-methyl-2-pyridin-4-yl-1,3-benzothiazole;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)pyridine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
CID 161063138
cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol
CID 129222543
1'-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]spiro[indene-1,4'-piperidine]
CID 129222550
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182741
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182824
4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol
CID 122414218
cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine
CID 144863744
(1S,1aS,6aR)-4-[[5-[6-(3-aminopropoxy)-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182782
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 129222505
2-[4-[[5-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol
CID 166804481

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine (CID 129222567) is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine is C[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc(NCC6CCOCC6)cc5C(F)(F)F)ccc4F)ccc3[C@H]12.
What is the InChIKey of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is MVSSXOAQJVONAM-YZNPHYLBSA-N. The full InChI is InChI=1S/C30H30F4N2O2/c1-17-24-12-20-11-22(3-4-23(20)29(17)24)38-16-21-10-19(2-5-27(21)31)25-15-36-28(13-26(25)30(32,33)34)35-14-18-6-8-37-9-7-18/h2-5,10-11,13,15,17-18,24,29H,6-9,12,14,16H2,1H3,(H,35,36)/t17-,24-,29-/m0/s1.
What are the key properties of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine?
5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 526.57 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 129222567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).