4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide

C37H44F3N9O3S2 — CID 130440707

IUPAC4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCCc2ccoc2)CC1
InChIInChI=1S/C37H44F3N9O3S2/c1-25(47-12-14-48(15-13-47)54(50,51)44-9-5-27-8-16-52-23-27)21-49-30(20-41)17-32-26(2)28(3-4-34(32)49)22-46-10-6-29(7-11-46)45-35-33-18-31(19-37(38,39)40)53-36(33)43-24-42-35/h3-4,8,16-18,23-25,29,44H,5-7,9-15,19,21-22H2,1-2H3,(H,42,43,45)
InChIKeyTUPLQXKDPNRUAI-UHFFFAOYSA-N
MW783.95 g/mol
LogP5.68
Rot. Bonds13

About 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide

4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide (PubChem CID 130440707) has the molecular formula C37H44F3N9O3S2 and a molecular weight of 783.95 g/mol. Its IUPAC name is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide
PubChem CID130440707
Molecular FormulaC37H44F3N9O3S2
Molecular Weight783.95 g/mol
Exact Mass783.30
IUPAC Name4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCCc2ccoc2)CC1
InChIInChI=1S/C37H44F3N9O3S2/c1-25(47-12-14-48(15-13-47)54(50,51)44-9-5-27-8-16-52-23-27)21-49-30(20-41)17-32-26(2)28(3-4-34(32)49)22-46-10-6-29(7-11-46)45-35-33-18-31(19-37(38,39)40)53-36(33)43-24-42-35/h3-4,8,16-18,23-25,29,44H,5-7,9-15,19,21-22H2,1-2H3,(H,42,43,45)
InChIKeyTUPLQXKDPNRUAI-UHFFFAOYSA-N
XLogP5.68
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.95
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide (CID 130440707) is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)(=O)NCCc2ccoc2)CC1.
What is the InChIKey of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide?
The InChIKey is TUPLQXKDPNRUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N9O3S2/c1-25(47-12-14-48(15-13-47)54(50,51)44-9-5-27-8-16-52-23-27)21-49-30(20-41)17-32-26(2)28(3-4-34(32)49)22-46-10-6-29(7-11-46)45-35-33-18-31(19-37(38,39)40)53-36(33)43-24-42-35/h3-4,8,16-18,23-25,29,44H,5-7,9-15,19,21-22H2,1-2H3,(H,42,43,45).
What are the key properties of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide?
4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide has a molecular weight of 783.95 g/mol, XLogP of 5.68, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]piperazine-1-sulfonamide is sourced from PubChem (CID 130440707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).