N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide

C36H37F3N8OS — CID 145371018

About N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide

N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide (PubChem CID 145371018) has the molecular formula C36H37F3N8OS and a molecular weight of 686.81 g/mol. Its IUPAC name is N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 145371018
• Molecular Formula: C36H37F3N8OS
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.28
• IUPAC Name: N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)c3ccc[nH]3)CC1C2
• InChI: InChI=1S/C36H37F3N8OS/c1-21-22(18-46-9-6-24(7-10-46)44-32-29-13-27(16-36(37,38)39)49-34(29)43-20-42-32)4-5-31-28(21)12-26(17-40)47(31)19-35-14-23(35)11-25(15-35)45-33(48)30-3-2-8-41-30/h2-5,8,12-13,20,23-25,41H,6-7,9-11,14-16,18-19H2,1H3,(H,45,48)(H,42,43,44)
• InChIKey: PTQNURWKOYHXCV-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 114.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide (CID 145371018) is N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)c3ccc[nH]3)CC1C2.

What is the InChIKey of N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide?

The InChIKey is PTQNURWKOYHXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8OS/c1-21-22(18-46-9-6-24(7-10-46)44-32-29-13-27(16-36(37,38)39)49-34(29)43-20-42-32)4-5-31-28(21)12-26(17-40)47(31)19-35-14-23(35)11-25(15-35)45-33(48)30-3-2-8-41-30/h2-5,8,12-13,20,23-25,41H,6-7,9-11,14-16,18-19H2,1H3,(H,45,48)(H,42,43,44).

What are the key properties of N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide?

N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide has a molecular weight of 686.81 g/mol, XLogP of 6.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]methyl]-3-bicyclo[3.1.0]hexanyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 145371018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).