(6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine

C17H14ClF5N3+ — CID 150536223

IUPAC(6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine
SMILESNC1=N[C@@](c2cc(-[n+]3cccc(Cl)c3)ccc2F)(C(F)F)C(F)(F)CC1
InChIInChI=1S/C17H14ClF5N3/c18-10-2-1-7-26(9-10)11-3-4-13(19)12(8-11)17(15(20)21)16(22,23)6-5-14(24)25-17/h1-4,7-9,15H,5-6H2,(H2,24,25)/q+1/t17-/m0/s1
InChIKeyIEWYWFLNIWJEGY-KRWDZBQOSA-N
MW390.76 g/mol
LogP4.00
Rot. Bonds3

About (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine

(6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine (PubChem CID 150536223) has the molecular formula C17H14ClF5N3+ and a molecular weight of 390.76 g/mol. Its IUPAC name is (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine.

Molecular Properties

Compound Name(6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine
PubChem CID150536223
Molecular FormulaC17H14ClF5N3+
Molecular Weight390.76 g/mol
Exact Mass390.08
IUPAC Name(6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine
SMILESNC1=N[C@@](c2cc(-[n+]3cccc(Cl)c3)ccc2F)(C(F)F)C(F)(F)CC1
InChIInChI=1S/C17H14ClF5N3/c18-10-2-1-7-26(9-10)11-3-4-13(19)12(8-11)17(15(20)21)16(22,23)6-5-14(24)25-17/h1-4,7-9,15H,5-6H2,(H2,24,25)/q+1/t17-/m0/s1
InChIKeyIEWYWFLNIWJEGY-KRWDZBQOSA-N
XLogP4.00
TPSA42.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 151915925
2-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-1-(5-methoxypyrimidin-2-yl)ethanone
CID 147476273
N-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 121317086
1-chloro-3-[1-(difluoromethyl)cyclopropyl]benzene
CID 84721508
[3-[(5S)-3-amino-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]azanide
CID 154495850
2-(bromomethyl)-4-chloro-1-[1-(difluoromethyl)cyclopropyl]benzene
CID 118117042
4-(3-chlorophenyl)-4-(difluoromethyl)piperidine
CID 84737368
5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-6,7-dihydro-2H-1,4-oxazepin-3-amine
CID 67979131
(2,5-dichlorophenyl)-(4,4-difluorocyclohexyl)methanamine
CID 105142294
N-[3-[2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-5-(trideuteriomethoxy)pyridine-2-carboxamide
CID 153432494
4-chloro-2-fluorophenolate
CID 154609677
4-(3-chlorophenyl)-5H-1,3-thiazole-2,4-diamine
CID 175443642

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine?
The IUPAC name of (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine (CID 150536223) is (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine.
What is the SMILES notation for (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine?
The canonical SMILES for (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine is NC1=N[C@@](c2cc(-[n+]3cccc(Cl)c3)ccc2F)(C(F)F)C(F)(F)CC1.
What is the InChIKey of (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine?
The InChIKey is IEWYWFLNIWJEGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14ClF5N3/c18-10-2-1-7-26(9-10)11-3-4-13(19)12(8-11)17(15(20)21)16(22,23)6-5-14(24)25-17/h1-4,7-9,15H,5-6H2,(H2,24,25)/q+1/t17-/m0/s1.
What are the key properties of (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine?
(6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine has a molecular weight of 390.76 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[5-(3-chloropyridin-1-ium-1-yl)-2-fluorophenyl]-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-2-amine is sourced from PubChem (CID 150536223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).