[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-methylcarbamic acid

C25H28F2N8O3 — CID 175589575

IUPAC[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-methylcarbamic acid
SMILESCC(C)N(C)c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3C3CC(F)(F)C3)n1)C2=O
InChIInChI=1S/C25H28F2N8O3/c1-14(2)33(4)21-8-16-17(19(30-21)12-32(3)24(37)38)11-34(23(16)36)20-7-5-6-18(29-20)22-31-28-13-35(22)15-9-25(26,27)10-15/h5-8,13-15H,9-12H2,1-4H3,(H,37,38)
InChIKeyZAXGBBHXEBJWCP-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.82
Rot. Bonds7

About [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-methylcarbamic acid

[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-methylcarbamic acid (PubChem CID 175589575) has the molecular formula C25H28F2N8O3 and a molecular weight of 526.55 g/mol. Its IUPAC name is [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-methylcarbamic acid.

Molecular Properties

Compound Name[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-methylcarbamic acid
PubChem CID175589575
Molecular FormulaC25H28F2N8O3
Molecular Weight526.55 g/mol
Exact Mass526.23
IUPAC Name[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-methylcarbamic acid
SMILESCC(C)N(C)c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3C3CC(F)(F)C3)n1)C2=O
InChIInChI=1S/C25H28F2N8O3/c1-14(2)33(4)21-8-16-17(19(30-21)12-32(3)24(37)38)11-34(23(16)36)20-7-5-6-18(29-20)22-31-28-13-35(22)15-9-25(26,27)10-15/h5-8,13-15H,9-12H2,1-4H3,(H,37,38)
InChIKeyZAXGBBHXEBJWCP-UHFFFAOYSA-N
XLogP3.82
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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-methylcarbamic acid?
The IUPAC name of [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-methylcarbamic acid (CID 175589575) is [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-methylcarbamic acid.
What is the SMILES notation for [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-methylcarbamic acid?
The canonical SMILES for [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-methylcarbamic acid is CC(C)N(C)c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3C3CC(F)(F)C3)n1)C2=O.
What is the InChIKey of [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-methylcarbamic acid?
The InChIKey is ZAXGBBHXEBJWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O3/c1-14(2)33(4)21-8-16-17(19(30-21)12-32(3)24(37)38)11-34(23(16)36)20-7-5-6-18(29-20)22-31-28-13-35(22)15-9-25(26,27)10-15/h5-8,13-15H,9-12H2,1-4H3,(H,37,38).
What are the key properties of [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-methylcarbamic acid?
[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-methylcarbamic acid has a molecular weight of 526.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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-methylcarbamic acid is sourced from PubChem (CID 175589575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).