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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide

C36H33F5N8OS — CID 138507581

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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C2(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2(F)F)cn1
InChIInChI=1S/C36H33F5N8OS/c1-3-31(50)47-30-7-5-23(16-43-30)34(18-35(34,37)38)19-49-25(15-42)12-27-21(2)22(4-6-29(27)49)17-48-10-8-24(9-11-48)46-32-28-13-26(14-36(39,40)41)51-33(28)45-20-44-32/h3-7,12-13,16,20,24H,1,8-11,14,17-19H2,2H3,(H,43,47,50)(H,44,45,46)
InChIKeyYZVJWBPMMZBPPD-UHFFFAOYSA-N
MW720.77 g/mol
LogP7.50
Rot. Bonds10

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]methyl]-2,2-difluorocyclopropyl]-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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide (PubChem CID 138507581) has the molecular formula C36H33F5N8OS and a molecular weight of 720.77 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]methyl]-2,2-difluorocyclopropyl]-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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide
PubChem CID138507581
Molecular FormulaC36H33F5N8OS
Molecular Weight720.77 g/mol
Exact Mass720.24
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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C2(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2(F)F)cn1
InChIInChI=1S/C36H33F5N8OS/c1-3-31(50)47-30-7-5-23(16-43-30)34(18-35(34,37)38)19-49-25(15-42)12-27-21(2)22(4-6-29(27)49)17-48-10-8-24(9-11-48)46-32-28-13-26(14-36(39,40)41)51-33(28)45-20-44-32/h3-7,12-13,16,20,24H,1,8-11,14,17-19H2,2H3,(H,43,47,50)(H,44,45,46)
InChIKeyYZVJWBPMMZBPPD-UHFFFAOYSA-N
XLogP7.50
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]methyl]-2,2-difluorocyclopropyl]-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]methyl]-2,2-difluorocyclopropyl]-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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide (CID 138507581) 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]methyl]-2,2-difluorocyclopropyl]-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]methyl]-2,2-difluorocyclopropyl]-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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C2(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)CC2(F)F)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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is YZVJWBPMMZBPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F5N8OS/c1-3-31(50)47-30-7-5-23(16-43-30)34(18-35(34,37)38)19-49-25(15-42)12-27-21(2)22(4-6-29(27)49)17-48-10-8-24(9-11-48)46-32-28-13-26(14-36(39,40)41)51-33(28)45-20-44-32/h3-7,12-13,16,20,24H,1,8-11,14,17-19H2,2H3,(H,43,47,50)(H,44,45,46).
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]methyl]-2,2-difluorocyclopropyl]-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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 720.77 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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]methyl]-2,2-difluorocyclopropyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 138507581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).