4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide

C29H33N7O — CID 177354175

IUPAC4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN([C@@H](C)c3cc4c(-c5ccc(NC)nn5)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C29H33N7O/c1-19(36-16-13-21(14-17-36)20-6-8-22(9-7-20)29(37)34(3)4)26-18-24-23(12-15-31-28(24)35(26)5)25-10-11-27(30-2)33-32-25/h6-13,15,18-19H,14,16-17H2,1-5H3,(H,30,33)/t19-/m0/s1/i3D3,4D3
InChIKeyOYLZSMKUBSTWHD-XWZUATMBSA-N
MW501.67 g/mol
LogP4.62
Rot. Bonds8

About 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide

4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide (PubChem CID 177354175) has the molecular formula C29H33N7O and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
PubChem CID177354175
Molecular FormulaC29H33N7O
Molecular Weight501.67 g/mol
Exact Mass501.31
IUPAC Name4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN([C@@H](C)c3cc4c(-c5ccc(NC)nn5)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C29H33N7O/c1-19(36-16-13-21(14-17-36)20-6-8-22(9-7-20)29(37)34(3)4)26-18-24-23(12-15-31-28(24)35(26)5)25-10-11-27(30-2)33-32-25/h6-13,15,18-19H,14,16-17H2,1-5H3,(H,30,33)/t19-/m0/s1/i3D3,4D3
InChIKeyOYLZSMKUBSTWHD-XWZUATMBSA-N
XLogP4.62
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
The IUPAC name of 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide (CID 177354175) is 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide.
What is the SMILES notation for 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
The canonical SMILES for 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1ccc(C2=CCN([C@@H](C)c3cc4c(-c5ccc(NC)nn5)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H].
What is the InChIKey of 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
The InChIKey is OYLZSMKUBSTWHD-XWZUATMBSA-N. The full InChI is InChI=1S/C29H33N7O/c1-19(36-16-13-21(14-17-36)20-6-8-22(9-7-20)29(37)34(3)4)26-18-24-23(12-15-31-28(24)35(26)5)25-10-11-27(30-2)33-32-25/h6-13,15,18-19H,14,16-17H2,1-5H3,(H,30,33)/t19-/m0/s1/i3D3,4D3.
What are the key properties of 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide has a molecular weight of 501.67 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-[1-methyl-4-[6-(methylamino)pyridazin-3-yl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide is sourced from PubChem (CID 177354175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).