(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

C27H27FN2O4 — CID 118182782

IUPAC(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
SMILESCc1nc(OCCCN)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1
InChIInChI=1S/C27H27FN2O4/c1-15-20(6-8-24(30-15)33-10-2-9-29)16-3-7-23(28)18(11-16)14-34-19-4-5-21-17(12-19)13-22-25(21)26(22)27(31)32/h3-8,11-12,22,25-26H,2,9-10,13-14,29H2,1H3,(H,31,32)/t22-,25+,26+/m1/s1
InChIKeyACDVVWQCKGFBAJ-RZFJZAQRSA-N
MW462.52 g/mol
LogP4.47
Rot. Bonds9

About (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

(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 (PubChem CID 118182782) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118182782
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name(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
SMILESCc1nc(OCCCN)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1
InChIInChI=1S/C27H27FN2O4/c1-15-20(6-8-24(30-15)33-10-2-9-29)16-3-7-23(28)18(11-16)14-34-19-4-5-21-17(12-19)13-22-25(21)26(22)27(31)32/h3-8,11-12,22,25-26H,2,9-10,13-14,29H2,1H3,(H,31,32)/t22-,25+,26+/m1/s1
InChIKeyACDVVWQCKGFBAJ-RZFJZAQRSA-N
XLogP4.47
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
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
ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 175699034
(1S,1aS,6aR)-4-[[2-fluoro-5-(7-methyl-2-pyridin-4-yl-1,3-benzothiazol-6-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182803
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
(1S,1aS,6aR)-4-[[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182733
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(OCCCN)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1.
What is the InChIKey of (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?
The InChIKey is ACDVVWQCKGFBAJ-RZFJZAQRSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-15-20(6-8-24(30-15)33-10-2-9-29)16-3-7-23(28)18(11-16)14-34-19-4-5-21-17(12-19)13-22-25(21)26(22)27(31)32/h3-8,11-12,22,25-26H,2,9-10,13-14,29H2,1H3,(H,31,32)/t22-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.52 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118182782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).