1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone

C14H17ClF2N2O2 — CID 167425495

IUPAC1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone
SMILESO=C(c1cnc(Cl)cc1NC1CCC(CO)CC1)C(F)F
InChIInChI=1S/C14H17ClF2N2O2/c15-12-5-11(10(6-18-12)13(21)14(16)17)19-9-3-1-8(7-20)2-4-9/h5-6,8-9,14,20H,1-4,7H2,(H,18,19)
InChIKeyQSIWHHDXWDZJOO-UHFFFAOYSA-N
MW318.75 g/mol
LogP3.15
Rot. Bonds5

About 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone

1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone (PubChem CID 167425495) has the molecular formula C14H17ClF2N2O2 and a molecular weight of 318.75 g/mol. Its IUPAC name is 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone
PubChem CID167425495
Molecular FormulaC14H17ClF2N2O2
Molecular Weight318.75 g/mol
Exact Mass318.09
IUPAC Name1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone
SMILESO=C(c1cnc(Cl)cc1NC1CCC(CO)CC1)C(F)F
InChIInChI=1S/C14H17ClF2N2O2/c15-12-5-11(10(6-18-12)13(21)14(16)17)19-9-3-1-8(7-20)2-4-9/h5-6,8-9,14,20H,1-4,7H2,(H,18,19)
InChIKeyQSIWHHDXWDZJOO-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 53.15
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

6-Chloro-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 58440343
6-chloro-4-[[(3S)-3-fluorocyclohexyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 90134240
6-chloro-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(isopropylamino)nicotinamide
CID 90134494
6-chloro-4-((1S)-3-fluorocyclohexylamino)nicotinic acid
CID 90134512
6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((1S)-3-hydroxycyclohexylamino)nicotinamide
CID 90134586
6-chloro-4-[[(1S)-3-fluorocyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90154764
6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S)-3-hydroxycyclohexyl]amino]pyridine-3-carboxamide
CID 90155162
6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
CID 90155242
6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 118206039
6-chloro-4-[(3,3-difluoro-2-hydroxycyclohexyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 118206040
6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((1S)-3-fluorocyclohexylamino)nicotinamide
CID 118206064
6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(1-fluoro-3-hydroxypropan-2-yl)amino]pyridine-3-carboxamide
CID 118206065

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone?
The IUPAC name of 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone (CID 167425495) is 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone?
The canonical SMILES for 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone is O=C(c1cnc(Cl)cc1NC1CCC(CO)CC1)C(F)F.
What is the InChIKey of 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone?
The InChIKey is QSIWHHDXWDZJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O2/c15-12-5-11(10(6-18-12)13(21)14(16)17)19-9-3-1-8(7-20)2-4-9/h5-6,8-9,14,20H,1-4,7H2,(H,18,19).
What are the key properties of 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone?
1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone has a molecular weight of 318.75 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]-2,2-difluoroethanone is sourced from PubChem (CID 167425495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).