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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide

C35H37F3N8O2S — CID 130376160

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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1
InChIInChI=1S/C35H37F3N8O2S/c1-4-31(47)44-30-8-6-23(17-40-30)34(3,48)19-46-25(16-39)13-27-21(2)22(5-7-29(27)46)18-45-11-9-24(10-12-45)43-32-28-14-26(15-35(36,37)38)49-33(28)42-20-41-32/h5-8,13-14,17,20,24,48H,4,9-12,15,18-19H2,1-3H3,(H,40,44,47)(H,41,42,43)
InChIKeyPXIRPDGOHJPMFD-UHFFFAOYSA-N
MW690.80 g/mol
LogP6.66
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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide

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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide (PubChem CID 130376160) has the molecular formula C35H37F3N8O2S and a molecular weight of 690.80 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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide.

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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide
PubChem CID130376160
Molecular FormulaC35H37F3N8O2S
Molecular Weight690.80 g/mol
Exact Mass690.27
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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cn1
InChIInChI=1S/C35H37F3N8O2S/c1-4-31(47)44-30-8-6-23(17-40-30)34(3,48)19-46-25(16-39)13-27-21(2)22(5-7-29(27)46)18-45-11-9-24(10-12-45)43-32-28-14-26(15-35(36,37)38)49-33(28)42-20-41-32/h5-8,13-14,17,20,24,48H,4,9-12,15,18-19H2,1-3H3,(H,40,44,47)(H,41,42,43)
InChIKeyPXIRPDGOHJPMFD-UHFFFAOYSA-N
XLogP6.66
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide 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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide?
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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide (CID 130376160) 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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide.
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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide?
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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide is CCC(=O)Nc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide?
The InChIKey is PXIRPDGOHJPMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N8O2S/c1-4-31(47)44-30-8-6-23(17-40-30)34(3,48)19-46-25(16-39)13-27-21(2)22(5-7-29(27)46)18-45-11-9-24(10-12-45)43-32-28-14-26(15-35(36,37)38)49-33(28)42-20-41-32/h5-8,13-14,17,20,24,48H,4,9-12,15,18-19H2,1-3H3,(H,40,44,47)(H,41,42,43).
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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide?
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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide has a molecular weight of 690.80 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-hydroxypropan-2-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 130376160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).