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]-3-hydroxy-2-(methylamino)propanamide

C35H41F3N8O2S — CID 155069679

IUPACN-[(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]-3-hydroxy-2-(methylamino)propanamide
SMILESCNC(CO)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)[C@@H]2C
InChIInChI=1S/C35H41F3N8O2S/c1-20-22(14-45-8-6-23(7-9-45)43-30-27-11-25(12-35(36,37)38)49-32(27)42-19-41-30)4-5-29-26(20)10-24(13-39)46(29)18-33-16-34(17-33,21(33)2)44-31(48)28(15-47)40-3/h4-5,10-11,19,21,23,28,40,47H,6-9,12,14-18H2,1-3H3,(H,44,48)(H,41,42,43)/t21-,28?,33?,34?/m0/s1
InChIKeyYTSBQEJJVOQKQJ-JKDNQRQQSA-N
MW694.83 g/mol
LogP4.87
Rot. Bonds11

About 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]-3-hydroxy-2-(methylamino)propanamide

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]-3-hydroxy-2-(methylamino)propanamide (PubChem CID 155069679) has the molecular formula C35H41F3N8O2S and a molecular weight of 694.83 g/mol. Its IUPAC name is 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]-3-hydroxy-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(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]-3-hydroxy-2-(methylamino)propanamide
PubChem CID155069679
Molecular FormulaC35H41F3N8O2S
Molecular Weight694.83 g/mol
Exact Mass694.30
IUPAC NameN-[(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]-3-hydroxy-2-(methylamino)propanamide
SMILESCNC(CO)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)[C@@H]2C
InChIInChI=1S/C35H41F3N8O2S/c1-20-22(14-45-8-6-23(7-9-45)43-30-27-11-25(12-35(36,37)38)49-32(27)42-19-41-30)4-5-29-26(20)10-24(13-39)46(29)18-33-16-34(17-33,21(33)2)44-31(48)28(15-47)40-3/h4-5,10-11,19,21,23,28,40,47H,6-9,12,14-18H2,1-3H3,(H,44,48)(H,41,42,43)/t21-,28?,33?,34?/m0/s1
InChIKeyYTSBQEJJVOQKQJ-JKDNQRQQSA-N
XLogP4.87
TPSA131.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.83
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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]-3-hydroxy-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-hydroxy-2-(methylamino)propanamide?
The IUPAC name of 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]-3-hydroxy-2-(methylamino)propanamide (CID 155069679) is 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]-3-hydroxy-2-(methylamino)propanamide.
What is the SMILES notation for 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]-3-hydroxy-2-(methylamino)propanamide?
The canonical SMILES for 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]-3-hydroxy-2-(methylamino)propanamide is CNC(CO)C(=O)NC12CC(Cn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)[C@@H]2C.
What is the InChIKey of 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]-3-hydroxy-2-(methylamino)propanamide?
The InChIKey is YTSBQEJJVOQKQJ-JKDNQRQQSA-N. The full InChI is InChI=1S/C35H41F3N8O2S/c1-20-22(14-45-8-6-23(7-9-45)43-30-27-11-25(12-35(36,37)38)49-32(27)42-19-41-30)4-5-29-26(20)10-24(13-39)46(29)18-33-16-34(17-33,21(33)2)44-31(48)28(15-47)40-3/h4-5,10-11,19,21,23,28,40,47H,6-9,12,14-18H2,1-3H3,(H,44,48)(H,41,42,43)/t21-,28?,33?,34?/m0/s1.
What are the key properties of 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]-3-hydroxy-2-(methylamino)propanamide?
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]-3-hydroxy-2-(methylamino)propanamide has a molecular weight of 694.83 g/mol, XLogP of 4.87, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-hydroxy-2-(methylamino)propanamide is sourced from PubChem (CID 155069679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).