N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide

C34H33F3N8O3S — CID 130376204

IUPACN-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1
InChIInChI=1S/C34H33F3N8O3S/c1-2-30(47)43-29-6-4-23(16-39-29)33(48,19-46)18-45-25(15-38)12-22-11-21(3-5-28(22)45)17-44-9-7-24(8-10-44)42-31-27-13-26(14-34(35,36)37)49-32(27)41-20-40-31/h2-6,11-13,16,20,24,46,48H,1,7-10,14,17-19H2,(H,39,43,47)(H,40,41,42)
InChIKeyBCCNBPCWDWQMPU-UHFFFAOYSA-N
MW690.75 g/mol
LogP5.10
Rot. Bonds11

About N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide

N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 130376204) has the molecular formula C34H33F3N8O3S and a molecular weight of 690.75 g/mol. Its IUPAC name is N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide
PubChem CID130376204
Molecular FormulaC34H33F3N8O3S
Molecular Weight690.75 g/mol
Exact Mass690.23
IUPAC NameN-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1
InChIInChI=1S/C34H33F3N8O3S/c1-2-30(47)43-29-6-4-23(16-39-29)33(48,19-46)18-45-25(15-38)12-22-11-21(3-5-28(22)45)17-44-9-7-24(8-10-44)42-31-27-13-26(14-34(35,36)37)49-32(27)41-20-40-31/h2-6,11-13,16,20,24,46,48H,1,7-10,14,17-19H2,(H,39,43,47)(H,40,41,42)
InChIKeyBCCNBPCWDWQMPU-UHFFFAOYSA-N
XLogP5.10
TPSA152.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide (CID 130376204) is N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1.
What is the InChIKey of N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is BCCNBPCWDWQMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O3S/c1-2-30(47)43-29-6-4-23(16-39-29)33(48,19-46)18-45-25(15-38)12-22-11-21(3-5-28(22)45)17-44-9-7-24(8-10-44)42-31-27-13-26(14-34(35,36)37)49-32(27)41-20-40-31/h2-6,11-13,16,20,24,46,48H,1,7-10,14,17-19H2,(H,39,43,47)(H,40,41,42).
What are the key properties of N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide?
N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 690.75 g/mol, XLogP of 5.10, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).