N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide

C33H31F3N8O3S — CID 130376194

IUPACN-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cn1
InChIInChI=1S/C33H31F3N8O3S/c1-2-30(47)42-29-4-3-19(15-38-29)28(46)17-44-23(14-37)10-20-9-21(27(45)12-26(20)44)16-43-7-5-22(6-8-43)41-31-25-11-24(13-33(34,35)36)48-32(25)40-18-39-31/h2-4,9-12,15,18,22,28,45-46H,1,5-8,13,16-17H2,(H,38,42,47)(H,39,40,41)
InChIKeyOUDCQHKJKJDUBU-UHFFFAOYSA-N
MW676.73 g/mol
LogP5.66
Rot. Bonds10

About N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide

N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide (PubChem CID 130376194) has the molecular formula C33H31F3N8O3S and a molecular weight of 676.73 g/mol. Its IUPAC name is N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide
PubChem CID130376194
Molecular FormulaC33H31F3N8O3S
Molecular Weight676.73 g/mol
Exact Mass676.22
IUPAC NameN-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cn1
InChIInChI=1S/C33H31F3N8O3S/c1-2-30(47)42-29-4-3-19(15-38-29)28(46)17-44-23(14-37)10-20-9-21(27(45)12-26(20)44)16-43-7-5-22(6-8-43)41-31-25-11-24(13-33(34,35)36)48-32(25)40-18-39-31/h2-4,9-12,15,18,22,28,45-46H,1,5-8,13,16-17H2,(H,38,42,47)(H,39,40,41)
InChIKeyOUDCQHKJKJDUBU-UHFFFAOYSA-N
XLogP5.66
TPSA152.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 55.66
H-Bond Donors ≤ 54
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-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide (CID 130376194) is N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(O)Cn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(O)cc32)cn1.
What is the InChIKey of N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is OUDCQHKJKJDUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O3S/c1-2-30(47)42-29-4-3-19(15-38-29)28(46)17-44-23(14-37)10-20-9-21(27(45)12-26(20)44)16-43-7-5-22(6-8-43)41-31-25-11-24(13-33(34,35)36)48-32(25)40-18-39-31/h2-4,9-12,15,18,22,28,45-46H,1,5-8,13,16-17H2,(H,38,42,47)(H,39,40,41).
What are the key properties of N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide?
N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 676.73 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[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]-1-hydroxyethyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).