(1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid

C36H33FN4O3 — CID 166804519

IUPAC(1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid
SMILESCc1nc(N2CCC(C#N)(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@]2(C(=O)O)C[C@H]32)c1
InChIInChI=1S/C36H33FN4O3/c1-22-32(23(2)40-34(39-22)41-14-12-35(21-38,13-15-41)27-6-4-3-5-7-27)24-8-11-31(37)26(16-24)20-44-28-9-10-29-25(17-28)18-36(33(42)43)19-30(29)36/h3-11,16-17,30H,12-15,18-20H2,1-2H3,(H,42,43)/t30-,36+/m1/s1
InChIKeyYFKLZUMNPPVQQE-GERKYKROSA-N
MW588.68 g/mol
LogP6.65
Rot. Bonds7

About (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid

(1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid (PubChem CID 166804519) has the molecular formula C36H33FN4O3 and a molecular weight of 588.68 g/mol. Its IUPAC name is (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid.

Molecular Properties

Compound Name(1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid
PubChem CID166804519
Molecular FormulaC36H33FN4O3
Molecular Weight588.68 g/mol
Exact Mass588.25
IUPAC Name(1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid
SMILESCc1nc(N2CCC(C#N)(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@]2(C(=O)O)C[C@H]32)c1
InChIInChI=1S/C36H33FN4O3/c1-22-32(23(2)40-34(39-22)41-14-12-35(21-38,13-15-41)27-6-4-3-5-7-27)24-8-11-31(37)26(16-24)20-44-28-9-10-29-25(17-28)18-36(33(42)43)19-30(29)36/h3-11,16-17,30H,12-15,18-20H2,1-2H3,(H,42,43)/t30-,36+/m1/s1
InChIKeyYFKLZUMNPPVQQE-GERKYKROSA-N
XLogP6.65
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid with MolForge

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-4-phenylpiperidine-4-carbonitrile
CID 134713638
5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine
CID 159477432
4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123817079
5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 159477430
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-phenylpiperidine-4-carbonitrile
CID 155975141
(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
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
3-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127045659
5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
CID 144863764
4-[[2-fluoro-5-[6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123690730
(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
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182731

Frequently Asked Questions

What is the IUPAC name of (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid?
The IUPAC name of (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid (CID 166804519) is (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid.
What is the SMILES notation for (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid?
The canonical SMILES for (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid is Cc1nc(N2CCC(C#N)(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@]2(C(=O)O)C[C@H]32)c1.
What is the InChIKey of (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid?
The InChIKey is YFKLZUMNPPVQQE-GERKYKROSA-N. The full InChI is InChI=1S/C36H33FN4O3/c1-22-32(23(2)40-34(39-22)41-14-12-35(21-38,13-15-41)27-6-4-3-5-7-27)24-8-11-31(37)26(16-24)20-44-28-9-10-29-25(17-28)18-36(33(42)43)19-30(29)36/h3-11,16-17,30H,12-15,18-20H2,1-2H3,(H,42,43)/t30-,36+/m1/s1.
What are the key properties of (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid?
(1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid has a molecular weight of 588.68 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,6aR)-4-[[5-[2-(4-cyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidin-5-yl]-2-fluorophenyl]methoxy]-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylic acid is sourced from PubChem (CID 166804519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).