6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide

C21H23BrN6O — CID 177301383

IUPAC6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nn1)C([2H])([2H])[2H]
InChIInChI=1S/C21H23BrN6O/c1-26(2)21(29)19-5-4-18(24-25-19)14-7-10-28(11-8-14)13-15-12-16-17(22)6-9-23-20(16)27(15)3/h4-7,9,12H,8,10-11,13H2,1-3H3/i1D3,2D3
InChIKeyXQMKRZHAGZCBQR-WFGJKAKNSA-N
MW461.40 g/mol
LogP3.12
Rot. Bonds6

About 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide

6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 177301383) has the molecular formula C21H23BrN6O and a molecular weight of 461.40 g/mol. Its IUPAC name is 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID177301383
Molecular FormulaC21H23BrN6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nn1)C([2H])([2H])[2H]
InChIInChI=1S/C21H23BrN6O/c1-26(2)21(29)19-5-4-18(24-25-19)14-7-10-28(11-8-14)13-15-12-16-17(22)6-9-23-20(16)27(15)3/h4-7,9,12H,8,10-11,13H2,1-3H3/i1D3,2D3
InChIKeyXQMKRZHAGZCBQR-WFGJKAKNSA-N
XLogP3.12
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide (CID 177301383) is 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nn1)C([2H])([2H])[2H].
What is the InChIKey of 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is XQMKRZHAGZCBQR-WFGJKAKNSA-N. The full InChI is InChI=1S/C21H23BrN6O/c1-26(2)21(29)19-5-4-18(24-25-19)14-7-10-28(11-8-14)13-15-12-16-17(22)6-9-23-20(16)27(15)3/h4-7,9,12H,8,10-11,13H2,1-3H3/i1D3,2D3.
What are the key properties of 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide?
6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 177301383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).