N-[5-[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]-2-pyridinyl]prop-2-enamide

C34H33F3N8O4S — CID 130376205

IUPACN-[5-[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]-2-pyridinyl]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)cn1
InChIInChI=1S/C34H33F3N8O4S/c1-2-30(48)43-29-4-3-22(15-39-29)33(49,18-46)17-45-24(14-38)10-20-9-21(28(47)12-27(20)45)16-44-7-5-23(6-8-44)42-31-26-11-25(13-34(35,36)37)50-32(26)41-19-40-31/h2-4,9-12,15,19,23,46-47,49H,1,5-8,13,16-18H2,(H,39,43,48)(H,40,41,42)
InChIKeyIXUDPZUAOHBVDI-UHFFFAOYSA-N
MW706.75 g/mol
LogP4.80
Rot. Bonds11

About N-[5-[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]-2-pyridinyl]prop-2-enamide

N-[5-[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]-2-pyridinyl]prop-2-enamide (PubChem CID 130376205) has the molecular formula C34H33F3N8O4S and a molecular weight of 706.75 g/mol. Its IUPAC name is N-[5-[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]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[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]-2-pyridinyl]prop-2-enamide
PubChem CID130376205
Molecular FormulaC34H33F3N8O4S
Molecular Weight706.75 g/mol
Exact Mass706.23
IUPAC NameN-[5-[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]-2-pyridinyl]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)cn1
InChIInChI=1S/C34H33F3N8O4S/c1-2-30(48)43-29-4-3-22(15-39-29)33(49,18-46)17-45-24(14-38)10-20-9-21(28(47)12-27(20)45)16-44-7-5-23(6-8-44)42-31-26-11-25(13-34(35,36)37)50-32(26)41-19-40-31/h2-4,9-12,15,19,23,46-47,49H,1,5-8,13,16-18H2,(H,39,43,48)(H,40,41,42)
InChIKeyIXUDPZUAOHBVDI-UHFFFAOYSA-N
XLogP4.80
TPSA172.45 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[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]-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-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]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[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]-2-pyridinyl]prop-2-enamide (CID 130376205) is N-[5-[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]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[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]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[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]-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)c(O)cc32)cn1.
What is the InChIKey of N-[5-[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]-2-pyridinyl]prop-2-enamide?
The InChIKey is IXUDPZUAOHBVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O4S/c1-2-30(48)43-29-4-3-22(15-39-29)33(49,18-46)17-45-24(14-38)10-20-9-21(28(47)12-27(20)45)16-44-7-5-23(6-8-44)42-31-26-11-25(13-34(35,36)37)50-32(26)41-19-40-31/h2-4,9-12,15,19,23,46-47,49H,1,5-8,13,16-18H2,(H,39,43,48)(H,40,41,42).
What are the key properties of N-[5-[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]-2-pyridinyl]prop-2-enamide?
N-[5-[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]-2-pyridinyl]prop-2-enamide has a molecular weight of 706.75 g/mol, XLogP of 4.80, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[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]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).