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-ethylhexanamide

C38H46F3N7OS — CID 147085772

IUPACN-[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-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2
InChIInChI=1S/C38H46F3N7OS/c1-4-6-7-25(5-2)34(49)46-37-19-36(20-37,21-37)22-48-28(17-42)14-30-24(3)26(8-9-32(30)48)18-47-12-10-27(11-13-47)45-33-31-15-29(16-38(39,40)41)50-35(31)44-23-43-33/h8-9,14-15,23,25,27H,4-7,10-13,16,18-22H2,1-3H3,(H,46,49)(H,43,44,45)
InChIKeyBHUPTSVUIXYCAH-UHFFFAOYSA-N
MW705.89 g/mol
LogP8.26
Rot. Bonds13

About 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-ethylhexanamide

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-ethylhexanamide (PubChem CID 147085772) has the molecular formula C38H46F3N7OS and a molecular weight of 705.89 g/mol. Its IUPAC name is 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-ethylhexanamide.

Molecular Properties

Compound NameN-[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-ethylhexanamide
PubChem CID147085772
Molecular FormulaC38H46F3N7OS
Molecular Weight705.89 g/mol
Exact Mass705.34
IUPAC NameN-[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-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2
InChIInChI=1S/C38H46F3N7OS/c1-4-6-7-25(5-2)34(49)46-37-19-36(20-37,21-37)22-48-28(17-42)14-30-24(3)26(8-9-32(30)48)18-47-12-10-27(11-13-47)45-33-31-15-29(16-38(39,40)41)50-35(31)44-23-43-33/h8-9,14-15,23,25,27H,4-7,10-13,16,18-22H2,1-3H3,(H,46,49)(H,43,44,45)
InChIKeyBHUPTSVUIXYCAH-UHFFFAOYSA-N
XLogP8.26
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-ethylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-ethylhexanamide?
The IUPAC name of 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-ethylhexanamide (CID 147085772) is 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-ethylhexanamide.
What is the SMILES notation for 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-ethylhexanamide?
The canonical SMILES for 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-ethylhexanamide is CCCCC(CC)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2.
What is the InChIKey of 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-ethylhexanamide?
The InChIKey is BHUPTSVUIXYCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N7OS/c1-4-6-7-25(5-2)34(49)46-37-19-36(20-37,21-37)22-48-28(17-42)14-30-24(3)26(8-9-32(30)48)18-47-12-10-27(11-13-47)45-33-31-15-29(16-38(39,40)41)50-35(31)44-23-43-33/h8-9,14-15,23,25,27H,4-7,10-13,16,18-22H2,1-3H3,(H,46,49)(H,43,44,45).
What are the key properties of 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-ethylhexanamide?
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-ethylhexanamide has a molecular weight of 705.89 g/mol, XLogP of 8.26, 13 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-[[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-ethylhexanamide is sourced from PubChem (CID 147085772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).