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

C28H32N10O3 — CID 175589708

IUPACmethyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid
SMILESCC1CCCN1c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3-c3ccnn3C(C)C)n1)C2=O
InChIInChI=1S/C28H32N10O3/c1-17(2)38-25(10-11-30-38)37-16-29-33-26(37)21-8-5-9-23(31-21)36-14-20-19(27(36)39)13-24(35-12-6-7-18(35)3)32-22(20)15-34(4)28(40)41/h5,8-11,13,16-18H,6-7,12,14-15H2,1-4H3,(H,40,41)
InChIKeyKKQRVMWHLYLJCN-UHFFFAOYSA-N
MW556.63 g/mol
LogP3.76
Rot. Bonds7

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

methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid (PubChem CID 175589708) has the molecular formula C28H32N10O3 and a molecular weight of 556.63 g/mol. Its IUPAC name is methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid
PubChem CID175589708
Molecular FormulaC28H32N10O3
Molecular Weight556.63 g/mol
Exact Mass556.27
IUPAC Namemethyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid
SMILESCC1CCCN1c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3-c3ccnn3C(C)C)n1)C2=O
InChIInChI=1S/C28H32N10O3/c1-17(2)38-25(10-11-30-38)37-16-29-33-26(37)21-8-5-9-23(31-21)36-14-20-19(27(36)39)13-24(35-12-6-7-18(35)3)32-22(20)15-34(4)28(40)41/h5,8-11,13,16-18H,6-7,12,14-15H2,1-4H3,(H,40,41)
InChIKeyKKQRVMWHLYLJCN-UHFFFAOYSA-N
XLogP3.76
TPSA138.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-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-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid (CID 175589708) is methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-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-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-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-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid is CC1CCCN1c1cc2c(c(CN(C)C(=O)O)n1)CN(c1cccc(-c3nncn3-c3ccnn3C(C)C)n1)C2=O.
What is the InChIKey of methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid?
The InChIKey is KKQRVMWHLYLJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O3/c1-17(2)38-25(10-11-30-38)37-16-29-33-26(37)21-8-5-9-23(31-21)36-14-20-19(27(36)39)13-24(35-12-6-7-18(35)3)32-22(20)15-34(4)28(40)41/h5,8-11,13,16-18H,6-7,12,14-15H2,1-4H3,(H,40,41).
What are the key properties of methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid?
methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid has a molecular weight of 556.63 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 175589708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).