5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile

C21H22F2N4O4S — CID 145129105

IUPAC5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESCc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3ccc(C#N)nc3)C2O)cc(F)c1F
InChIInChI=1S/C21H22F2N4O4S/c1-10-4-11(5-14(22)17(10)23)15(25)8-27-18-19(29)16(9-28)31-21(20(18)30)32-13-3-2-12(6-24)26-7-13/h2-5,7-8,16,18-21,27-30H,9,25H2,1H3/b15-8-
InChIKeyNVYBWXBFNXZCOP-NVNXTCNLSA-N
MW464.49 g/mol
LogP0.99
Rot. Bonds6

About 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile

5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 145129105) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
PubChem CID145129105
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
SMILESCc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3ccc(C#N)nc3)C2O)cc(F)c1F
InChIInChI=1S/C21H22F2N4O4S/c1-10-4-11(5-14(22)17(10)23)15(25)8-27-18-19(29)16(9-28)31-21(20(18)30)32-13-3-2-12(6-24)26-7-13/h2-5,7-8,16,18-21,27-30H,9,25H2,1H3/b15-8-
InChIKeyNVYBWXBFNXZCOP-NVNXTCNLSA-N
XLogP0.99
TPSA144.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

US10774102, Example 69
CID 122468081
US11377464, Example 69
CID 155657371
US11447517, Example 59
CID 162700063
5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 122443441
5-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 132201650
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134179420
3-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-5-bromopyridine-2-carbonitrile
CID 134179754
4-[[(Z)-2-amino-2-(4-chloro-3-fluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134179755
4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile
CID 134179773
4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134179775
4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol
CID 134179782
6-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-bromopyridine-3-carbonitrile
CID 134179956

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The IUPAC name of 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 145129105) is 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile is Cc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3ccc(C#N)nc3)C2O)cc(F)c1F.
What is the InChIKey of 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
The InChIKey is NVYBWXBFNXZCOP-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-10-4-11(5-14(22)17(10)23)15(25)8-27-18-19(29)16(9-28)31-21(20(18)30)32-13-3-2-12(6-24)26-7-13/h2-5,7-8,16,18-21,27-30H,9,25H2,1H3/b15-8-.
What are the key properties of 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile?
5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 464.49 g/mol, XLogP of 0.99, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 145129105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).