1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C32H37F5N8O2S2 — CID 130440333

IUPAC1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-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(C(F)F)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H37F5N8O2S2/c1-20-21(17-42-7-5-22(6-8-42)41-30-26-14-24(15-32(35,36)37)48-31(26)40-19-39-30)3-4-27-25(20)13-23(16-38)45(27)18-28(29(33)34)43-9-11-44(12-10-43)49(2,46)47/h3-4,13-14,19,22,28-29H,5-12,15,17-18H2,1-2H3,(H,39,40,41)
InChIKeyODKUVJUULXJWCM-UHFFFAOYSA-N
MW724.83 g/mol
LogP5.22
Rot. Bonds10

About 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130440333) has the molecular formula C32H37F5N8O2S2 and a molecular weight of 724.83 g/mol. Its IUPAC name is 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-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 Name1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID130440333
Molecular FormulaC32H37F5N8O2S2
Molecular Weight724.83 g/mol
Exact Mass724.24
IUPAC Name1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-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(C(F)F)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H37F5N8O2S2/c1-20-21(17-42-7-5-22(6-8-42)41-30-26-14-24(15-32(35,36)37)48-31(26)40-19-39-30)3-4-27-25(20)13-23(16-38)45(27)18-28(29(33)34)43-9-11-44(12-10-43)49(2,46)47/h3-4,13-14,19,22,28-29H,5-12,15,17-18H2,1-2H3,(H,39,40,41)
InChIKeyODKUVJUULXJWCM-UHFFFAOYSA-N
XLogP5.22
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130440333) is 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-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 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C(F)F)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is ODKUVJUULXJWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F5N8O2S2/c1-20-21(17-42-7-5-22(6-8-42)41-30-26-14-24(15-32(35,36)37)48-31(26)40-19-39-30)3-4-27-25(20)13-23(16-38)45(27)18-28(29(33)34)43-9-11-44(12-10-43)49(2,46)47/h3-4,13-14,19,22,28-29H,5-12,15,17-18H2,1-2H3,(H,39,40,41).
What are the key properties of 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 724.83 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 130440333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).