tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate

C29H36F2N8O3 — CID 167495119

About tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate (PubChem CID 167495119) has the molecular formula C29H36F2N8O3 and a molecular weight of 582.66 g/mol. Its IUPAC name is tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
• PubChem CID: 167495119
• Molecular Formula: C29H36F2N8O3
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.29
• IUPAC Name: tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
• SMILES: CC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nncn3C3CC(F)(F)C3)n1)C2=O
• InChI: InChI=1S/C29H36F2N8O3/c1-17(2)37(7)24-11-19-20(22(34-24)15-36(6)27(41)42-28(3,4)5)14-38(26(19)40)23-10-8-9-21(33-23)25-35-32-16-39(25)18-12-29(30,31)13-18/h8-11,16-18H,12-15H2,1-7H3
• InChIKey: BLGOFSLJPJMYRF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 109.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate (CID 167495119) is tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate is CC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nncn3C3CC(F)(F)C3)n1)C2=O.

What is the InChIKey of tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

The InChIKey is BLGOFSLJPJMYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O3/c1-17(2)37(7)24-11-19-20(22(34-24)15-36(6)27(41)42-28(3,4)5)14-38(26(19)40)23-10-8-9-21(33-23)25-35-32-16-39(25)18-12-29(30,31)13-18/h8-11,16-18H,12-15H2,1-7H3.

What are the key properties of tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 582.66 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167495119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).