N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide

C35H34F3N7O4S — CID 130376201

IUPACN-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cc1
InChIInChI=1S/C35H34F3N7O4S/c1-2-31(48)42-24-5-3-23(4-6-24)34(49,19-46)18-45-26(16-39)12-21-11-22(30(47)14-29(21)45)17-44-9-7-25(8-10-44)43-32-28-13-27(15-35(36,37)38)50-33(28)41-20-40-32/h2-6,11-14,20,25,46-47,49H,1,7-10,15,17-19H2,(H,42,48)(H,40,41,43)
InChIKeyVONXHTHORFWLGK-UHFFFAOYSA-N
MW705.76 g/mol
LogP5.41
Rot. Bonds11

About N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide

N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide (PubChem CID 130376201) has the molecular formula C35H34F3N7O4S and a molecular weight of 705.76 g/mol. Its IUPAC name is N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide
PubChem CID130376201
Molecular FormulaC35H34F3N7O4S
Molecular Weight705.76 g/mol
Exact Mass705.23
IUPAC NameN-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cc1
InChIInChI=1S/C35H34F3N7O4S/c1-2-31(48)42-24-5-3-23(4-6-24)34(49,19-46)18-45-26(16-39)12-21-11-22(30(47)14-29(21)45)17-44-9-7-25(8-10-44)43-32-28-13-27(15-35(36,37)38)50-33(28)41-20-40-32/h2-6,11-14,20,25,46-47,49H,1,7-10,15,17-19H2,(H,42,48)(H,40,41,43)
InChIKeyVONXHTHORFWLGK-UHFFFAOYSA-N
XLogP5.41
TPSA159.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.76
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide (CID 130376201) is N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(O)(CO)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cc1.
What is the InChIKey of N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide?
The InChIKey is VONXHTHORFWLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O4S/c1-2-31(48)42-24-5-3-23(4-6-24)34(49,19-46)18-45-26(16-39)12-21-11-22(30(47)14-29(21)45)17-44-9-7-25(8-10-44)43-32-28-13-27(15-35(36,37)38)50-33(28)41-20-40-32/h2-6,11-14,20,25,46-47,49H,1,7-10,15,17-19H2,(H,42,48)(H,40,41,43).
What are the key properties of N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide?
N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide has a molecular weight of 705.76 g/mol, XLogP of 5.41, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-cyano-6-hydroxy-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]phenyl]prop-2-enamide is sourced from PubChem (CID 130376201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).