6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C16H17BrClFN4O2 — CID 135307966

IUPAC6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(Br)cc1Nc1ccc(Cl)nc1
InChIInChI=1S/C16H17BrClFN4O2/c1-16(2,25)12(19)8-22-15(24)10-7-20-13(17)5-11(10)23-9-3-4-14(18)21-6-9/h3-7,12,25H,8H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyCXYAXRVTEGSJSI-UHFFFAOYSA-N
MW431.69 g/mol
LogP3.47
Rot. Bonds6

About 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 135307966) has the molecular formula C16H17BrClFN4O2 and a molecular weight of 431.69 g/mol. Its IUPAC name is 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID135307966
Molecular FormulaC16H17BrClFN4O2
Molecular Weight431.69 g/mol
Exact Mass430.02
IUPAC Name6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(Br)cc1Nc1ccc(Cl)nc1
InChIInChI=1S/C16H17BrClFN4O2/c1-16(2,25)12(19)8-22-15(24)10-7-20-13(17)5-11(10)23-9-3-4-14(18)21-6-9/h3-7,12,25H,8H2,1-2H3,(H,20,23)(H,22,24)
InChIKeyCXYAXRVTEGSJSI-UHFFFAOYSA-N
XLogP3.47
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.69
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 90134288
6-bromo-4-(cyclohexylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 146415703
4-(2,2-dimethylpropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide
CID 90155301
4-(1,3-benzothiazol-6-ylamino)-6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 123928335
6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90154764
6-chloro-4-[(4,4-difluorooxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 139508071
4-(4-carbamoylanilino)-6-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 139508043
6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155340
6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide
CID 138704638
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[6-(hydroxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 138704525
6-(1,3-benzothiazol-6-ylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(2-methylpropylamino)pyridine-3-carboxamide
CID 123832047
6-(1,3-benzothiazol-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(2-methylpropylamino)pyridine-3-carboxamide
CID 118410802

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 135307966) is 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(Br)cc1Nc1ccc(Cl)nc1.
What is the InChIKey of 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is CXYAXRVTEGSJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClFN4O2/c1-16(2,25)12(19)8-22-15(24)10-7-20-13(17)5-11(10)23-9-3-4-14(18)21-6-9/h3-7,12,25H,8H2,1-2H3,(H,20,23)(H,22,24).
What are the key properties of 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 431.69 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(6-chloro-3-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 135307966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).