3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C19H24ClN3O2 — CID 138692999

IUPAC3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)n1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(Cl)cc21
InChIInChI=1S/C19H24ClN3O2/c1-10(2)23-8-7-13-14(23)9-15(20)21-18(13)22-17-12-5-3-11(4-6-12)16(17)19(24)25/h7-12,16-17H,3-6H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyFVWHKFZPXPEOFB-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.57
Rot. Bonds4

About 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138692999) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138692999
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)n1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(Cl)cc21
InChIInChI=1S/C19H24ClN3O2/c1-10(2)23-8-7-13-14(23)9-15(20)21-18(13)22-17-12-5-3-11(4-6-12)16(17)19(24)25/h7-12,16-17H,3-6H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyFVWHKFZPXPEOFB-UHFFFAOYSA-N
XLogP4.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-3-(4-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)-1H-indol-1-yl)propanoic acid
CID 11842612
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67285742
3-[3-chloro-5-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanoic acid
CID 25093260
3-Phenyl-3-{5-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-indol-1-yl}-propionic acid
CID 10160411
(2S,3S)-3-[[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303771
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155280053
(2S,3S)-3-[[5-fluoro-2-(6-fluoropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 153694344
US10987354, Example 12
CID 135136839
US10987354, Example 39
CID 142374275
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388201
(2S,3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388618
(2R,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388620

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138692999) is 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)n1ccc2c(NC3C4CCC(CC4)C3C(=O)O)nc(Cl)cc21.
What is the InChIKey of 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FVWHKFZPXPEOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-10(2)23-8-7-13-14(23)9-15(20)21-18(13)22-17-12-5-3-11(4-6-12)16(17)19(24)25/h7-12,16-17H,3-6H2,1-2H3,(H,21,22)(H,24,25).
What are the key properties of 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 361.87 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1-propan-2-ylpyrrolo[3,2-c]pyridin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138692999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).