N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide

C35H34F3N9O2S — CID 130376109

IUPACN-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CC(O)(n3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)ccn1
InChIInChI=1S/C35H34F3N9O2S/c1-3-31(48)44-30-13-24(6-9-40-30)46-18-34(49,19-46)47-25(16-39)12-27-21(2)22(4-5-29(27)47)17-45-10-7-23(8-11-45)43-32-28-14-26(15-35(36,37)38)50-33(28)42-20-41-32/h3-6,9,12-14,20,23,49H,1,7-8,10-11,15,17-19H2,2H3,(H,40,44,48)(H,41,42,43)
InChIKeyWXOISBBQIXROKI-UHFFFAOYSA-N
MW701.78 g/mol
LogP5.69
Rot. Bonds9

About N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide

N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide (PubChem CID 130376109) has the molecular formula C35H34F3N9O2S and a molecular weight of 701.78 g/mol. Its IUPAC name is N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide
PubChem CID130376109
Molecular FormulaC35H34F3N9O2S
Molecular Weight701.78 g/mol
Exact Mass701.25
IUPAC NameN-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2CC(O)(n3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)ccn1
InChIInChI=1S/C35H34F3N9O2S/c1-3-31(48)44-30-13-24(6-9-40-30)46-18-34(49,19-46)47-25(16-39)12-27-21(2)22(4-5-29(27)47)17-45-10-7-23(8-11-45)43-32-28-14-26(15-35(36,37)38)50-33(28)42-20-41-32/h3-6,9,12-14,20,23,49H,1,7-8,10-11,15,17-19H2,2H3,(H,40,44,48)(H,41,42,43)
InChIKeyWXOISBBQIXROKI-UHFFFAOYSA-N
XLogP5.69
TPSA135.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide (CID 130376109) is N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CC(O)(n3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)C2)ccn1.
What is the InChIKey of N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide?
The InChIKey is WXOISBBQIXROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N9O2S/c1-3-31(48)44-30-13-24(6-9-40-30)46-18-34(49,19-46)47-25(16-39)12-27-21(2)22(4-5-29(27)47)17-45-10-7-23(8-11-45)43-32-28-14-26(15-35(36,37)38)50-33(28)42-20-41-32/h3-6,9,12-14,20,23,49H,1,7-8,10-11,15,17-19H2,2H3,(H,40,44,48)(H,41,42,43).
What are the key properties of N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide?
N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide has a molecular weight of 701.78 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[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]-3-hydroxyazetidin-1-yl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).