tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate

C33H43F2N5O4S — CID 167236835

About tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate

tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (PubChem CID 167236835) has the molecular formula C33H43F2N5O4S and a molecular weight of 643.80 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
• PubChem CID: 167236835
• Molecular Formula: C33H43F2N5O4S
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.30
• IUPAC Name: tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate
• SMILES: Cc1c(-c2c(C(C)C)c3c(C(F)F)c(C4CCN(C(=O)OC(C)(C)C)CC4)sc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C33H43F2N5O4S/c1-17(2)22-23-24(27(34)35)26(20-11-13-38(14-12-20)30(41)43-32(5,6)7)45-29(23)40(31(42)44-33(8,9)10)25(22)21-15-39-28(36-16-37-39)19(4)18(21)3/h15-17,20,27H,11-14H2,1-10H3
• InChIKey: KXNKJCFNNRYFML-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 90.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?

The IUPAC name of tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate (CID 167236835) is tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate.

What is the SMILES notation for tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?

The canonical SMILES for tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is Cc1c(-c2c(C(C)C)c3c(C(F)F)c(C4CCN(C(=O)OC(C)(C)C)CC4)sc3n2C(=O)OC(C)(C)C)cn2ncnc2c1C.

What is the InChIKey of tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?

The InChIKey is KXNKJCFNNRYFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N5O4S/c1-17(2)22-23-24(27(34)35)26(20-11-13-38(14-12-20)30(41)43-32(5,6)7)45-29(23)40(31(42)44-33(8,9)10)25(22)21-15-39-28(36-16-37-39)19(4)18(21)3/h15-17,20,27H,11-14H2,1-10H3.

What are the key properties of tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate?

tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate has a molecular weight of 643.80 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(difluoromethyl)-5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-propan-2-ylthieno[2,3-b]pyrrole-6-carboxylate is sourced from PubChem (CID 167236835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).