N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide

C35H35F3N8O3S — CID 130376191

IUPACN-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1
InChIInChI=1S/C35H35F3N8O3S/c1-3-31(48)44-30-7-5-23(16-40-30)34(49,19-47)18-46-25(15-39)12-27-21(2)22(4-6-29(27)46)17-45-10-8-24(9-11-45)43-32-28-13-26(14-35(36,37)38)50-33(28)42-20-41-32/h3-7,12-13,16,20,24,47,49H,1,8-11,14,17-19H2,2H3,(H,40,44,48)(H,41,42,43)
InChIKeyPFTKVSASIFJRFR-UHFFFAOYSA-N
MW704.78 g/mol
LogP5.41
Rot. Bonds11

About N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide

N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 130376191) has the molecular formula C35H35F3N8O3S and a molecular weight of 704.78 g/mol. Its IUPAC name is N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide
PubChem CID130376191
Molecular FormulaC35H35F3N8O3S
Molecular Weight704.78 g/mol
Exact Mass704.25
IUPAC NameN-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1
InChIInChI=1S/C35H35F3N8O3S/c1-3-31(48)44-30-7-5-23(16-40-30)34(49,19-47)18-46-25(15-39)12-27-21(2)22(4-6-29(27)46)17-45-10-8-24(9-11-45)43-32-28-13-26(14-35(36,37)38)50-33(28)42-20-41-32/h3-7,12-13,16,20,24,47,49H,1,8-11,14,17-19H2,2H3,(H,40,44,48)(H,41,42,43)
InChIKeyPFTKVSASIFJRFR-UHFFFAOYSA-N
XLogP5.41
TPSA152.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 55.41
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-4-methyl-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-4-methyl-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-4-methyl-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 130376191) is N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1.
What is the InChIKey of N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is PFTKVSASIFJRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O3S/c1-3-31(48)44-30-7-5-23(16-40-30)34(49,19-47)18-46-25(15-39)12-27-21(2)22(4-6-29(27)46)17-45-10-8-24(9-11-45)43-32-28-13-26(14-35(36,37)38)50-33(28)42-20-41-32/h3-7,12-13,16,20,24,47,49H,1,8-11,14,17-19H2,2H3,(H,40,44,48)(H,41,42,43).
What are the key properties of N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide?
N-[5-[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]-2,3-dihydroxypropan-2-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 704.78 g/mol, XLogP of 5.41, 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-4-methyl-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 130376191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).