2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C17H22ClN3O3 — CID 135307805

IUPAC2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCC(C)Nc1cc(Cl)ncc1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C17H22ClN3O3/c1-9(2)20-13-3-14(18)19-8-12(13)15(22)21-11-6-17(7-11)4-10(5-17)16(23)24/h3,8-11H,4-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXOCUSQZMBKMGAB-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.93
Rot. Bonds5

About 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 135307805) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID135307805
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCC(C)Nc1cc(Cl)ncc1C(=O)NC1CC2(C1)CC(C(=O)O)C2
InChIInChI=1S/C17H22ClN3O3/c1-9(2)20-13-3-14(18)19-8-12(13)15(22)21-11-6-17(7-11)4-10(5-17)16(23)24/h3,8-11H,4-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXOCUSQZMBKMGAB-UHFFFAOYSA-N
XLogP2.93
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 138703422
6-bromo-N-(oxan-4-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 135307811
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxyspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 138704198
6-chloro-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 90134494
2,5-dichloro-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyridine-4-carboxamide
CID 126830073
2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155600096
2-[[4-chloro-1-[(1R)-1-[4-(6-ethoxy-2-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155600097
2,5-dichloro-N-(1-methylcyclopropyl)pyridine-4-carboxamide
CID 114918894
4-amino-6-chloro-N-cyclopropylpyridine-3-carboxamide
CID 156880832
4,6-dichloro-N-(4-methylcyclohexyl)pyridine-3-carboxamide
CID 159995696
2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 167248718
cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320904

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 135307805) is 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is CC(C)Nc1cc(Cl)ncc1C(=O)NC1CC2(C1)CC(C(=O)O)C2.
What is the InChIKey of 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is XOCUSQZMBKMGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-9(2)20-13-3-14(18)19-8-12(13)15(22)21-11-6-17(7-11)4-10(5-17)16(23)24/h3,8-11H,4-7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 351.83 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 135307805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).