4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide

C19H22BrN3O — CID 58146299

IUPAC4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
SMILESNC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(Br)(C4)C3)C=CC2
InChIInChI=1S/C19H22BrN3O/c20-19-6-10-4-11(7-19)16(12(5-10)8-19)23-17-13-2-1-3-15(13)22-9-14(17)18(21)24/h1-2,9-12,16H,3-8H2,(H2,21,24)(H,22,23)/t10?,11-,12+,16?,19?
InChIKeyCJGMIMQVLGYYDY-ZKZQOMKASA-N
MW388.31 g/mol
LogP3.50
Rot. Bonds3

About 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide

4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 58146299) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
PubChem CID58146299
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
SMILESNC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(Br)(C4)C3)C=CC2
InChIInChI=1S/C19H22BrN3O/c20-19-6-10-4-11(7-19)16(12(5-10)8-19)23-17-13-2-1-3-15(13)22-9-14(17)18(21)24/h1-2,9-12,16H,3-8H2,(H2,21,24)(H,22,23)/t10?,11-,12+,16?,19?
InChIKeyCJGMIMQVLGYYDY-ZKZQOMKASA-N
XLogP3.50
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 76659220
4-[[5-(3-cyanoazetidine-1-carbonyl)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 58146810
4-[[(1R,2R,3R,4R,5S)-4-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 123749490
2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone
CID 58146564
1-[4-(2-adamantylamino)-7H-cyclopenta[b]pyridin-3-yl]ethanone
CID 58146624
7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 58146642
7-[(5-fluoro-2-adamantyl)amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxamide
CID 58146802
4-[[(1S,5S)-8-ethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 58146937
4-[[(1R,5S)-8-(5-cyano-1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 58146819
7-[(5-cyano-2-adamantyl)amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxamide
CID 58146765
benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate
CID 58146771
4-[(5-hydroxy-2-adamantyl)amino]-N-propan-2-yl-7H-cyclopenta[b]pyridine-3-carboxamide;4-[(5-hydroxy-2-adamantyl)amino]-1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carboxamide;4-[(5-hydroxy-2-adamantyl)-propan-2-ylamino]-7H-cyclopenta[b]pyridine-3-carboxamide;4-[(5-propan-2-yloxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 165068134

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide (CID 58146299) is 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide is NC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(Br)(C4)C3)C=CC2.
What is the InChIKey of 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide?
The InChIKey is CJGMIMQVLGYYDY-ZKZQOMKASA-N. The full InChI is InChI=1S/C19H22BrN3O/c20-19-6-10-4-11(7-19)16(12(5-10)8-19)23-17-13-2-1-3-15(13)22-9-14(17)18(21)24/h1-2,9-12,16H,3-8H2,(H2,21,24)(H,22,23)/t10?,11-,12+,16?,19?.
What are the key properties of 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide?
4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 388.31 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 58146299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).