6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide

C18H27ClFN3O3 — CID 138704638

IUPAC6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide
SMILESCC1(O)CCC[C@H](Nc2cc(Cl)ncc2C(=O)NCC(F)C(C)(C)O)C1
InChIInChI=1S/C18H27ClFN3O3/c1-17(2,25)14(20)10-22-16(24)12-9-21-15(19)7-13(12)23-11-5-4-6-18(3,26)8-11/h7,9,11,14,25-26H,4-6,8,10H2,1-3H3,(H,21,23)(H,22,24)/t11-,14?,18?/m0/s1
InChIKeyAGCGTHLCPMYUHA-JCDGYTILSA-N
MW387.88 g/mol
LogP2.68
Rot. Bonds6

About 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide

6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 138704638) has the molecular formula C18H27ClFN3O3 and a molecular weight of 387.88 g/mol. Its IUPAC name is 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide
PubChem CID138704638
Molecular FormulaC18H27ClFN3O3
Molecular Weight387.88 g/mol
Exact Mass387.17
IUPAC Name6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide
SMILESCC1(O)CCC[C@H](Nc2cc(Cl)ncc2C(=O)NCC(F)C(C)(C)O)C1
InChIInChI=1S/C18H27ClFN3O3/c1-17(2,25)14(20)10-22-16(24)12-9-21-15(19)7-13(12)23-11-5-4-6-18(3,26)8-11/h7,9,11,14,25-26H,4-6,8,10H2,1-3H3,(H,21,23)(H,22,24)/t11-,14?,18?/m0/s1
InChIKeyAGCGTHLCPMYUHA-JCDGYTILSA-N
XLogP2.68
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90154764
6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(1-methylpyrazol-4-yl)cyclohexyl]amino]pyridine-3-carboxamide
CID 146381870
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(3-hydroxy-3-methylcyclohexyl)amino]pyridine-3-carboxamide
CID 138703909
6-chloro-4-[(4,4-difluorooxolan-3-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 139508071
6-chloro-4-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 146423188
6-bromo-4-(cyclohexylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 146415703
6-chloro-4-[[4-[2-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 146382161
4-(cyclopentylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide
CID 123774061
4-(cyclopropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(quinoxalin-6-ylamino)pyridine-3-carboxamide
CID 123818525
6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
CID 138703556
6-[[4-(cyclobutylamino)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]amino]-1,5-naphthyridine-3-carboxamide
CID 118410835
6-[(3-chloro-5-cyano-2-pyridinyl)amino]-4-[(2-fluorocyclopentyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;ethane
CID 144625423

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide (CID 138704638) is 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide is CC1(O)CCC[C@H](Nc2cc(Cl)ncc2C(=O)NCC(F)C(C)(C)O)C1.
What is the InChIKey of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is AGCGTHLCPMYUHA-JCDGYTILSA-N. The full InChI is InChI=1S/C18H27ClFN3O3/c1-17(2,25)14(20)10-22-16(24)12-9-21-15(19)7-13(12)23-11-5-4-6-18(3,26)8-11/h7,9,11,14,25-26H,4-6,8,10H2,1-3H3,(H,21,23)(H,22,24)/t11-,14?,18?/m0/s1.
What are the key properties of 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide?
6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 387.88 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[(1S)-3-hydroxy-3-methylcyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).