N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide

C35H35F3N8O2S — CID 130376091

IUPACN-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C2(O)CC2N2c3ccc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(C)c3CC2C#N)cn1
InChIInChI=1S/C35H35F3N8O2S/c1-3-31(47)44-30-7-5-22(17-40-30)34(48)15-29(34)46-24(16-39)12-26-20(2)21(4-6-28(26)46)18-45-10-8-23(9-11-45)43-32-27-13-25(14-35(36,37)38)49-33(27)42-19-41-32/h3-7,13,17,19,23-24,29,48H,1,8-12,14-15,18H2,2H3,(H,40,44,47)(H,41,42,43)
InChIKeyRXMMPUJZHLNBMX-UHFFFAOYSA-N
MW688.78 g/mol
LogP5.62
Rot. Bonds9

About N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide

N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide (PubChem CID 130376091) has the molecular formula C35H35F3N8O2S and a molecular weight of 688.78 g/mol. Its IUPAC name is N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide
PubChem CID130376091
Molecular FormulaC35H35F3N8O2S
Molecular Weight688.78 g/mol
Exact Mass688.26
IUPAC NameN-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C2(O)CC2N2c3ccc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(C)c3CC2C#N)cn1
InChIInChI=1S/C35H35F3N8O2S/c1-3-31(47)44-30-7-5-22(17-40-30)34(48)15-29(34)46-24(16-39)12-26-20(2)21(4-6-28(26)46)18-45-10-8-23(9-11-45)43-32-27-13-25(14-35(36,37)38)49-33(27)42-19-41-32/h3-7,13,17,19,23-24,29,48H,1,8-12,14-15,18H2,2H3,(H,40,44,47)(H,41,42,43)
InChIKeyRXMMPUJZHLNBMX-UHFFFAOYSA-N
XLogP5.62
TPSA130.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide (CID 130376091) is N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(C2(O)CC2N2c3ccc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(C)c3CC2C#N)cn1.
What is the InChIKey of N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is RXMMPUJZHLNBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O2S/c1-3-31(47)44-30-7-5-22(17-40-30)34(48)15-29(34)46-24(16-39)12-26-20(2)21(4-6-28(26)46)18-45-10-8-23(9-11-45)43-32-27-13-25(14-35(36,37)38)49-33(27)42-19-41-32/h3-7,13,17,19,23-24,29,48H,1,8-12,14-15,18H2,2H3,(H,40,44,47)(H,41,42,43).
What are the key properties of N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide?
N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 688.78 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-2,3-dihydroindol-1-yl]-1-hydroxycyclopropyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 130376091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).