2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile

C20H12F6N4O3S — CID 122178239

IUPAC2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1
InChIInChI=1S/C20H12F6N4O3S/c21-19(22,23)18(31,20(24,25)26)13-7-12(8-27)17(30-9-13)11-1-3-14(4-2-11)34(32,33)15-5-6-16(28)29-10-15/h1-7,9-10,31H,(H2,28,29)
InChIKeyVBDHWHUISVHCNK-UHFFFAOYSA-N
MW502.40 g/mol
LogP3.74
Rot. Bonds4

About 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile

2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile (PubChem CID 122178239) has the molecular formula C20H12F6N4O3S and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile
PubChem CID122178239
Molecular FormulaC20H12F6N4O3S
Molecular Weight502.40 g/mol
Exact Mass502.05
IUPAC Name2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1
InChIInChI=1S/C20H12F6N4O3S/c21-19(22,23)18(31,20(24,25)26)13-7-12(8-27)17(30-9-13)11-1-3-14(4-2-11)34(32,33)15-5-6-16(28)29-10-15/h1-7,9-10,31H,(H2,28,29)
InChIKeyVBDHWHUISVHCNK-UHFFFAOYSA-N
XLogP3.74
TPSA129.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-{4-[(6-Aminopyridin-3-Yl)sulfonyl]piperazin-1-Yl}phenyl)-1,1,1,3,3,3-Hexafluoropropan-2-Ol
CID 73659150
(2s)-2-(6-{5-[(6-Aminopyridin-3-Yl)sulfonyl]thiophen-2-Yl}-5-Chloropyridin-3-Yl)-1,1,1-Trifluoropropan-2-Ol
CID 76871910
(2s)-2-{6'-[(6-Aminopyridin-3-Yl)sulfonyl]-2'-(Phenylamino)-2,3'-Bipyridin-5-Yl}-1,1,1-Trifluoropropan-2-Ol
CID 76871911
(2s)-2-{4'-[(6-Aminopyridin-3-Yl)sulfonyl]biphenyl-4-Yl}-1,1,1-Trifluoropropan-2-Ol
CID 66582902
2-(6-(4-((6-Amino-3-pyridinyl)sulfonyl)phenyl)-3-pyridinyl)-1,1,1,3,3,3-hexafluoro-2-propanol
CID 56933051
2-(4-(4-((6-Amino-3-pyridinyl)sulfonyl)-1-piperazinyl)phenyl)-1,1,1-trifluoro-2-propanol
CID 66582313
2-[6-[4-(6-Aminopyridin-3-yl)sulfonylphenyl]-5-prop-1-ynylpyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 71715077
2-[6-[4-(6-Aminopyridin-3-yl)sulfonylphenyl]-5-(3-methoxyprop-1-ynyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 71715133
2-[6-[4-(6-Aminopyridin-3-yl)sulfonylphenyl]-5-(3-hydroxyprop-1-ynyl)pyridin-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 71715135
2-[6-[5-(6-Aminopyridin-3-yl)sulfonylpyridin-2-yl]pyridin-3-yl]-1,1,1-trifluoropropan-2-ol
CID 71715252
3-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile
CID 73332429
2-[6-[4-[(6-Amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118709631

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile (CID 122178239) is 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile is N#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1.
What is the InChIKey of 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile?
The InChIKey is VBDHWHUISVHCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N4O3S/c21-19(22,23)18(31,20(24,25)26)13-7-12(8-27)17(30-9-13)11-1-3-14(4-2-11)34(32,33)15-5-6-16(28)29-10-15/h1-7,9-10,31H,(H2,28,29).
What are the key properties of 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile?
2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile has a molecular weight of 502.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 122178239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).