N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide

C34H38F3N7OS — CID 138498779

IUPACN-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESCCC(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6nc(C)nc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2
InChIInChI=1S/C34H38F3N7OS/c1-4-29(45)42-33-16-32(17-33,18-33)19-44-24(14-38)11-26-20(2)22(5-6-28(26)44)15-43-9-7-23(8-10-43)41-30-27-12-25(13-34(35,36)37)46-31(27)40-21(3)39-30/h5-6,11-12,23H,4,7-10,13,15-19H2,1-3H3,(H,42,45)(H,39,40,41)
InChIKeyGTQJVXAQHVEWPS-UHFFFAOYSA-N
MW649.79 g/mol
LogP6.76
Rot. Bonds9

About N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide

N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide (PubChem CID 138498779) has the molecular formula C34H38F3N7OS and a molecular weight of 649.79 g/mol. Its IUPAC name is N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide
PubChem CID138498779
Molecular FormulaC34H38F3N7OS
Molecular Weight649.79 g/mol
Exact Mass649.28
IUPAC NameN-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide
SMILESCCC(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6nc(C)nc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2
InChIInChI=1S/C34H38F3N7OS/c1-4-29(45)42-33-16-32(17-33,18-33)19-44-24(14-38)11-26-20(2)22(5-6-28(26)44)15-43-9-7-23(8-10-43)41-30-27-12-25(13-34(35,36)37)46-31(27)40-21(3)39-30/h5-6,11-12,23H,4,7-10,13,15-19H2,1-3H3,(H,42,45)(H,39,40,41)
InChIKeyGTQJVXAQHVEWPS-UHFFFAOYSA-N
XLogP6.76
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide with MolForge

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Related Compounds

2-amino-N-[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]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 130444006
2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157349116
N-[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]methyl]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetamide
CID 130443861
2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide
CID 130440701
1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 138497515
4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide
CID 142371721
N-(2-aminoethyl)-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]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 130444179
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile
CID 162064117
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile
CID 146796585
N-[3-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]prop-1-en-2-yl]-2-methylpropanamide
CID 138498714
1-amino-N-[(2S)-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]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropane-1-carboxamide
CID 155069685
4-methyl-1-[2-(1-propanoylpiperidin-4-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 145039396

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide?
The IUPAC name of N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide (CID 138498779) is N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide.
What is the SMILES notation for N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide?
The canonical SMILES for N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide is CCC(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6nc(C)nc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2.
What is the InChIKey of N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide?
The InChIKey is GTQJVXAQHVEWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7OS/c1-4-29(45)42-33-16-32(17-33,18-33)19-44-24(14-38)11-26-20(2)22(5-6-28(26)44)15-43-9-7-23(8-10-43)41-30-27-12-25(13-34(35,36)37)46-31(27)40-21(3)39-30/h5-6,11-12,23H,4,7-10,13,15-19H2,1-3H3,(H,42,45)(H,39,40,41).
What are the key properties of N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide?
N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide has a molecular weight of 649.79 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]propanamide is sourced from PubChem (CID 138498779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).