N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide

C33H36F3N7OS — CID 154980895

About N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide

N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide (PubChem CID 154980895) has the molecular formula C33H36F3N7OS and a molecular weight of 635.76 g/mol. Its IUPAC name is N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide
• PubChem CID: 154980895
• Molecular Formula: C33H36F3N7OS
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.27
• IUPAC Name: N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide
• SMILES: C=C(Cn1c(C#N)cc2c(C)c(CN3CC4CCN(c5nc(C)nc6sc(CC(F)(F)F)cc56)CC4C3)ccc21)NC(=O)CC
• InChI: InChI=1S/C33H36F3N7OS/c1-5-30(44)38-19(2)14-43-25(13-37)10-27-20(3)22(6-7-29(27)43)15-41-16-23-8-9-42(18-24(23)17-41)31-28-11-26(12-33(34,35)36)45-32(28)40-21(4)39-31/h6-7,10-11,23-24H,2,5,8-9,12,14-18H2,1,3-4H3,(H,38,44)
• InChIKey: GDDUDQVDJHGVAW-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 90.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide?

The IUPAC name of N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide (CID 154980895) is N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide.

What is the SMILES notation for N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide?

The canonical SMILES for N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide is C=C(Cn1c(C#N)cc2c(C)c(CN3CC4CCN(c5nc(C)nc6sc(CC(F)(F)F)cc56)CC4C3)ccc21)NC(=O)CC.

What is the InChIKey of N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide?

The InChIKey is GDDUDQVDJHGVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7OS/c1-5-30(44)38-19(2)14-43-25(13-37)10-27-20(3)22(6-7-29(27)43)15-41-16-23-8-9-42(18-24(23)17-41)31-28-11-26(12-33(34,35)36)45-32(28)40-21(4)39-31/h6-7,10-11,23-24H,2,5,8-9,12,14-18H2,1,3-4H3,(H,38,44).

What are the key properties of N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide?

N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide has a molecular weight of 635.76 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-cyano-4-methyl-5-[[5-[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]indol-1-yl]prop-1-en-2-yl]propanamide is sourced from PubChem (CID 154980895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).