methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid

C26H27F3N8O3 — CID 175589652

About methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid

methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid (PubChem CID 175589652) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid
• PubChem CID: 175589652
• Molecular Formula: C26H27F3N8O3
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.22
• IUPAC Name: methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid
• SMILES: C[C@@H]1CCCN1c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3C3(C(F)(F)F)CC3)n1)C2=O
• InChI: InChI=1S/C26H27F3N8O3/c1-15-5-4-10-35(15)21-11-16-17(19(32-21)13-34(2)24(39)40)12-36(23(16)38)20-7-3-6-18(31-20)22-33-30-14-37(22)25(8-9-25)26(27,28)29/h3,6-7,11,14-15H,4-5,8-10,12-13H2,1-2H3,(H,39,40)/t15-/m1/s1
• InChIKey: MBBZYOWUSISSEZ-OAHLLOKOSA-N
• XLogP: 4.05
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid?

The IUPAC name of methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid (CID 175589652) is methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid.

What is the SMILES notation for methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid?

The canonical SMILES for methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid is C[C@@H]1CCCN1c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3C3(C(F)(F)F)CC3)n1)C2=O.

What is the InChIKey of methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid?

The InChIKey is MBBZYOWUSISSEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-15-5-4-10-35(15)21-11-16-17(19(32-21)13-34(2)24(39)40)12-36(23(16)38)20-7-3-6-18(31-20)22-33-30-14-37(22)25(8-9-25)26(27,28)29/h3,6-7,11,14-15H,4-5,8-10,12-13H2,1-2H3,(H,39,40)/t15-/m1/s1.

What are the key properties of methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid?

methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid has a molecular weight of 556.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 175589652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).