2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile

C28H27F2N7O3S2 — CID 122625374

IUPAC2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(C#N)c3F)cc2F)nc1N1CCCCC1
InChIInChI=1S/C28H27F2N7O3S2/c1-17-13-23(36-35-17)32-26-25(40-2)27(37-11-4-3-5-12-37)34-28(33-26)41-22-10-9-20(14-21(22)29)42(38,39)16-19-8-6-7-18(15-31)24(19)30/h6-10,13-14H,3-5,11-12,16H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyCDYTZFGIMCCIPM-UHFFFAOYSA-N
MW611.70 g/mol
LogP5.53
Rot. Bonds9

About 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile

2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile (PubChem CID 122625374) has the molecular formula C28H27F2N7O3S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile
PubChem CID122625374
Molecular FormulaC28H27F2N7O3S2
Molecular Weight611.70 g/mol
Exact Mass611.16
IUPAC Name2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(C#N)c3F)cc2F)nc1N1CCCCC1
InChIInChI=1S/C28H27F2N7O3S2/c1-17-13-23(36-35-17)32-26-25(40-2)27(37-11-4-3-5-12-37)34-28(33-26)41-22-10-9-20(14-21(22)29)42(38,39)16-19-8-6-7-18(15-31)24(19)30/h6-10,13-14H,3-5,11-12,16H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyCDYTZFGIMCCIPM-UHFFFAOYSA-N
XLogP5.53
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile (CID 122625374) is 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(C#N)c3F)cc2F)nc1N1CCCCC1.
What is the InChIKey of 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile?
The InChIKey is CDYTZFGIMCCIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O3S2/c1-17-13-23(36-35-17)32-26-25(40-2)27(37-11-4-3-5-12-37)34-28(33-26)41-22-10-9-20(14-21(22)29)42(38,39)16-19-8-6-7-18(15-31)24(19)30/h6-10,13-14H,3-5,11-12,16H2,1-2H3,(H2,32,33,34,35,36).
What are the key properties of 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile?
2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile has a molecular weight of 611.70 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 122625374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).