1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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

C34H40F3N9OS — CID 138497435

IUPAC1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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)n2C[C@H](C)N1CCN(C2=NCCO2)CC1
InChIInChI=1S/C34H40F3N9OS/c1-22(44-10-12-45(13-11-44)33-39-7-14-47-33)19-46-26(18-38)15-28-23(2)24(3-4-30(28)46)20-43-8-5-25(6-9-43)42-31-29-16-27(17-34(35,36)37)48-32(29)41-21-40-31/h3-4,15-16,21-22,25H,5-14,17,19-20H2,1-2H3,(H,40,41,42)/t22-/m0/s1
InChIKeyKYVPKAYVGXZZDZ-QFIPXVFZSA-N
MW679.82 g/mol
LogP5.40
Rot. Bonds8

About 1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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 138497435) has the molecular formula C34H40F3N9OS and a molecular weight of 679.82 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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 CID138497435
Molecular FormulaC34H40F3N9OS
Molecular Weight679.82 g/mol
Exact Mass679.30
IUPAC Name1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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)n2C[C@H](C)N1CCN(C2=NCCO2)CC1
InChIInChI=1S/C34H40F3N9OS/c1-22(44-10-12-45(13-11-44)33-39-7-14-47-33)19-46-26(18-38)15-28-23(2)24(3-4-30(28)46)20-43-8-5-25(6-9-43)42-31-29-16-27(17-34(35,36)37)48-32(29)41-21-40-31/h3-4,15-16,21-22,25H,5-14,17,19-20H2,1-2H3,(H,40,41,42)/t22-/m0/s1
InChIKeyKYVPKAYVGXZZDZ-QFIPXVFZSA-N
XLogP5.40
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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 138497435) is 1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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)n2C[C@H](C)N1CCN(C2=NCCO2)CC1.
What is the InChIKey of 1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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 KYVPKAYVGXZZDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H40F3N9OS/c1-22(44-10-12-45(13-11-44)33-39-7-14-47-33)19-46-26(18-38)15-28-23(2)24(3-4-30(28)46)20-43-8-5-25(6-9-43)42-31-29-16-27(17-34(35,36)37)48-32(29)41-21-40-31/h3-4,15-16,21-22,25H,5-14,17,19-20H2,1-2H3,(H,40,41,42)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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 679.82 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-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 138497435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).