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KRQJGIONGMWIPW-UHFFFAOYSA-N

C31H35F3N8O3S2 — CID 130431421

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

IUPAC4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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)n2CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H35F3N8O3S2/c1-20-21(3-4-27-25(20)13-23(16-35)42(27)18-28(43)40-9-11-41(12-10-40)47(2,44)45)17-39-7-5-22(6-8-39)38-29-26-14-24(15-31(32,33)34)46-30(26)37-19-36-29/h3-4,13-14,19,22H,5-12,15,17-18H2,1-2H3,(H,36,37,38)
InChIKeyKRQJGIONGMWIPW-UHFFFAOYSA-N
MW688.80 g/mol
LogP4.11
Rot. Bonds8

About KRQJGIONGMWIPW-UHFFFAOYSA-N

KRQJGIONGMWIPW-UHFFFAOYSA-N (PubChem CID 130431421) has the molecular formula C31H35F3N8O3S2 and a molecular weight of 688.80 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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 NameKRQJGIONGMWIPW-UHFFFAOYSA-N
PubChem CID130431421
Molecular FormulaC31H35F3N8O3S2
Molecular Weight688.80 g/mol
Exact Mass688.22
IUPAC Name4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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)n2CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C31H35F3N8O3S2/c1-20-21(3-4-27-25(20)13-23(16-35)42(27)18-28(43)40-9-11-41(12-10-40)47(2,44)45)17-39-7-5-22(6-8-39)38-29-26-14-24(15-31(32,33)34)46-30(26)37-19-36-29/h3-4,13-14,19,22H,5-12,15,17-18H2,1-2H3,(H,36,37,38)
InChIKeyKRQJGIONGMWIPW-UHFFFAOYSA-N
XLogP4.11
TPSA127.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of KRQJGIONGMWIPW-UHFFFAOYSA-N?
The IUPAC name of KRQJGIONGMWIPW-UHFFFAOYSA-N (CID 130431421) is 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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 KRQJGIONGMWIPW-UHFFFAOYSA-N?
The canonical SMILES for KRQJGIONGMWIPW-UHFFFAOYSA-N is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of KRQJGIONGMWIPW-UHFFFAOYSA-N?
The InChIKey is KRQJGIONGMWIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O3S2/c1-20-21(3-4-27-25(20)13-23(16-35)42(27)18-28(43)40-9-11-41(12-10-40)47(2,44)45)17-39-7-5-22(6-8-39)38-29-26-14-24(15-31(32,33)34)46-30(26)37-19-36-29/h3-4,13-14,19,22H,5-12,15,17-18H2,1-2H3,(H,36,37,38).
What are the key properties of KRQJGIONGMWIPW-UHFFFAOYSA-N?
KRQJGIONGMWIPW-UHFFFAOYSA-N has a molecular weight of 688.80 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for KRQJGIONGMWIPW-UHFFFAOYSA-N is sourced from PubChem (CID 130431421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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