6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide

C18H20F3N5O4S — CID 162592447

IUPAC6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide
SMILESCC#C[C@@H](CNS(=O)(=O)c1ccc(N)nc1)Nc1ccc(C(O)(CO)C(F)(F)F)cn1
InChIInChI=1S/C18H20F3N5O4S/c1-2-3-13(9-25-31(29,30)14-5-6-15(22)23-10-14)26-16-7-4-12(8-24-16)17(28,11-27)18(19,20)21/h4-8,10,13,25,27-28H,9,11H2,1H3,(H2,22,23)(H,24,26)/t13-,17?/m0/s1
InChIKeyZVKIEZYCDMHGLA-CWQZNGJJSA-N
MW459.45 g/mol
LogP0.58
Rot. Bonds8

About 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide

6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide (PubChem CID 162592447) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide
PubChem CID162592447
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide
SMILESCC#C[C@@H](CNS(=O)(=O)c1ccc(N)nc1)Nc1ccc(C(O)(CO)C(F)(F)F)cn1
InChIInChI=1S/C18H20F3N5O4S/c1-2-3-13(9-25-31(29,30)14-5-6-15(22)23-10-14)26-16-7-4-12(8-24-16)17(28,11-27)18(19,20)21/h4-8,10,13,25,27-28H,9,11H2,1H3,(H2,22,23)(H,24,26)/t13-,17?/m0/s1
InChIKeyZVKIEZYCDMHGLA-CWQZNGJJSA-N
XLogP0.58
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide with MolForge

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Related Compounds

tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate
CID 162592450
6-amino-N-(3-hydroxy-2-methylpropyl)pyridine-3-sulfonamide
CID 65036692
6-amino-N-(3-ethyl-2-hydroxypentyl)pyridine-3-sulfonamide
CID 106284185
6-amino-N-(3-methyl-2-propan-2-ylbutyl)pyridine-3-sulfonamide
CID 102903322
N-[(2R)-2-[[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]thiophene-2-sulfonamide
CID 163481710
3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne
CID 144584384
2-[(6-amino-3-pyridinyl)sulfonylamino]-N-tert-butylacetamide
CID 115355870
2-[[5-(pentan-3-ylsulfamoyl)-2-pyridinyl]amino]propanoic acid
CID 122058332
6-amino-N-pentan-3-ylpyridine-3-sulfonamide
CID 62148993
ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 61498811
6-amino-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-sulfonamide
CID 114187255
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)pyridine-3-sulfonamide
CID 113484660

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide?
The IUPAC name of 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide (CID 162592447) is 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide is CC#C[C@@H](CNS(=O)(=O)c1ccc(N)nc1)Nc1ccc(C(O)(CO)C(F)(F)F)cn1.
What is the InChIKey of 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide?
The InChIKey is ZVKIEZYCDMHGLA-CWQZNGJJSA-N. The full InChI is InChI=1S/C18H20F3N5O4S/c1-2-3-13(9-25-31(29,30)14-5-6-15(22)23-10-14)26-16-7-4-12(8-24-16)17(28,11-27)18(19,20)21/h4-8,10,13,25,27-28H,9,11H2,1H3,(H2,22,23)(H,24,26)/t13-,17?/m0/s1.
What are the key properties of 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide?
6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide has a molecular weight of 459.45 g/mol, XLogP of 0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(2S)-2-[[5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-2-pyridinyl]amino]pent-3-ynyl]pyridine-3-sulfonamide is sourced from PubChem (CID 162592447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).