(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

C25H19FN2O3 — CID 118182733

IUPAC(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
SMILESO=C(O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc6[nH]ccc6c5)ccc4F)ccc3[C@@H]21
InChIInChI=1S/C25H19FN2O3/c26-21-4-1-13(16-8-14-5-6-27-24(14)28-11-16)7-17(21)12-31-18-2-3-19-15(9-18)10-20-22(19)23(20)25(29)30/h1-9,11,20,22-23H,10,12H2,(H,27,28)(H,29,30)/t20-,22+,23+/m1/s1
InChIKeyPJAVVQBPBHXNJB-PUHATCMVSA-N
MW414.44 g/mol
LogP4.92
Rot. Bonds5

About (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

(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 (PubChem CID 118182733) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118182733
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name(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
SMILESO=C(O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc6[nH]ccc6c5)ccc4F)ccc3[C@@H]21
InChIInChI=1S/C25H19FN2O3/c26-21-4-1-13(16-8-14-5-6-27-24(14)28-11-16)7-17(21)12-31-18-2-3-19-15(9-18)10-20-22(19)23(20)25(29)30/h1-9,11,20,22-23H,10,12H2,(H,27,28)(H,29,30)/t20-,22+,23+/m1/s1
InChIKeyPJAVVQBPBHXNJB-PUHATCMVSA-N
XLogP4.92
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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-[[5-[6-(3-aminopropoxy)-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182782
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
(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
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-(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
(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
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871
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
(1R,1aR,6aR)-4-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125448964

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5cnc6[nH]ccc6c5)ccc4F)ccc3[C@@H]21.
What is the InChIKey of (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?
The InChIKey is PJAVVQBPBHXNJB-PUHATCMVSA-N. The full InChI is InChI=1S/C25H19FN2O3/c26-21-4-1-13(16-8-14-5-6-27-24(14)28-11-16)7-17(21)12-31-18-2-3-19-15(9-18)10-20-22(19)23(20)25(29)30/h1-9,11,20,22-23H,10,12H2,(H,27,28)(H,29,30)/t20-,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118182733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).