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GFNBNCRQFXZWQL-UHFFFAOYSA-N

C31H37F3N8O2S2 — CID 118888688

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H37F3N8O2S2/c1-21-22(3-4-28-26(21)15-24(18-35)42(28)14-11-39-9-12-41(13-10-39)46(2,43)44)19-40-7-5-23(6-8-40)38-29-27-16-25(17-31(32,33)34)45-30(27)37-20-36-29/h3-4,15-16,20,23H,5-14,17,19H2,1-2H3,(H,36,37,38)
InChIKeyGFNBNCRQFXZWQL-UHFFFAOYSA-N
MW674.82 g/mol
LogP4.58
Rot. Bonds9

About GFNBNCRQFXZWQL-UHFFFAOYSA-N

GFNBNCRQFXZWQL-UHFFFAOYSA-N (PubChem CID 118888688) has the molecular formula C31H37F3N8O2S2 and a molecular weight of 674.82 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound NameGFNBNCRQFXZWQL-UHFFFAOYSA-N
PubChem CID118888688
Molecular FormulaC31H37F3N8O2S2
Molecular Weight674.82 g/mol
Exact Mass674.24
IUPAC Name4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H37F3N8O2S2/c1-21-22(3-4-28-26(21)15-24(18-35)42(28)14-11-39-9-12-41(13-10-39)46(2,43)44)19-40-7-5-23(6-8-40)38-29-27-16-25(17-31(32,33)34)45-30(27)37-20-36-29/h3-4,15-16,20,23H,5-14,17,19H2,1-2H3,(H,36,37,38)
InChIKeyGFNBNCRQFXZWQL-UHFFFAOYSA-N
XLogP4.58
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of GFNBNCRQFXZWQL-UHFFFAOYSA-N?
The IUPAC name of GFNBNCRQFXZWQL-UHFFFAOYSA-N (CID 118888688) is 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for GFNBNCRQFXZWQL-UHFFFAOYSA-N?
The canonical SMILES for GFNBNCRQFXZWQL-UHFFFAOYSA-N is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of GFNBNCRQFXZWQL-UHFFFAOYSA-N?
The InChIKey is GFNBNCRQFXZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O2S2/c1-21-22(3-4-28-26(21)15-24(18-35)42(28)14-11-39-9-12-41(13-10-39)46(2,43)44)19-40-7-5-23(6-8-40)38-29-27-16-25(17-31(32,33)34)45-30(27)37-20-36-29/h3-4,15-16,20,23H,5-14,17,19H2,1-2H3,(H,36,37,38).
What are the key properties of GFNBNCRQFXZWQL-UHFFFAOYSA-N?
GFNBNCRQFXZWQL-UHFFFAOYSA-N has a molecular weight of 674.82 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for GFNBNCRQFXZWQL-UHFFFAOYSA-N is sourced from PubChem (CID 118888688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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