1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C27H38F3N5OS — CID 134364884

About 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 134364884) has the molecular formula C27H38F3N5OS and a molecular weight of 537.70 g/mol. Its IUPAC name is 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 134364884
• Molecular Formula: C27H38F3N5OS
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.27
• IUPAC Name: 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: CC(C)(C)CC(=O)N1CCC(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CC1
• InChI: InChI=1S/C27H38F3N5OS/c1-26(2,3)12-23(36)34-8-4-18(5-9-34)13-33-7-6-19-15-35(16-20(19)14-33)24-22-10-21(11-27(28,29)30)37-25(22)32-17-31-24/h10,17-20H,4-9,11-16H2,1-3H3/t19-,20+/m1/s1
• InChIKey: QKYANMINMVPDFY-UXHICEINSA-N
• XLogP: 5.23
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 134364884) is 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)CC1.

What is the InChIKey of 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?

The InChIKey is QKYANMINMVPDFY-UXHICEINSA-N. The full InChI is InChI=1S/C27H38F3N5OS/c1-26(2,3)12-23(36)34-8-4-18(5-9-34)13-33-7-6-19-15-35(16-20(19)14-33)24-22-10-21(11-27(28,29)30)37-25(22)32-17-31-24/h10,17-20H,4-9,11-16H2,1-3H3/t19-,20+/m1/s1.

What are the key properties of 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?

1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 537.70 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3aS,7aS)-2-[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-5-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 134364884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).