4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide

C30H34N6O — CID 177354313

IUPAC4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[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(-c5ncc(N)cc5C)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C30H34N6O/c1-19-16-24(31)18-33-28(19)25-10-13-32-29-26(25)17-27(35(29)5)20(2)36-14-11-22(12-15-36)21-6-8-23(9-7-21)30(37)34(3)4/h6-11,13,16-18,20H,12,14-15,31H2,1-5H3/t20-/m0/s1/i3D3,4D3
InChIKeyHUSDPUFEIUHGPJ-SULFNNECSA-N
MW500.68 g/mol
LogP5.08
Rot. Bonds7

About 4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide

4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide (PubChem CID 177354313) has the molecular formula C30H34N6O and a molecular weight of 500.68 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[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-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide
PubChem CID177354313
Molecular FormulaC30H34N6O
Molecular Weight500.68 g/mol
Exact Mass500.32
IUPAC Name4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[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(-c5ncc(N)cc5C)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C30H34N6O/c1-19-16-24(31)18-33-28(19)25-10-13-32-29-26(25)17-27(35(29)5)20(2)36-14-11-22(12-15-36)21-6-8-23(9-7-21)30(37)34(3)4/h6-11,13,16-18,20H,12,14-15,31H2,1-5H3/t20-/m0/s1/i3D3,4D3
InChIKeyHUSDPUFEIUHGPJ-SULFNNECSA-N
XLogP5.08
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[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-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[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-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide (CID 177354313) is 4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[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-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[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-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[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(-c5ncc(N)cc5C)ccnc4n3C)CC2)cc1)C([2H])([2H])[2H].
What is the InChIKey of 4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
The InChIKey is HUSDPUFEIUHGPJ-SULFNNECSA-N. The full InChI is InChI=1S/C30H34N6O/c1-19-16-24(31)18-33-28(19)25-10-13-32-29-26(25)17-27(35(29)5)20(2)36-14-11-22(12-15-36)21-6-8-23(9-7-21)30(37)34(3)4/h6-11,13,16-18,20H,12,14-15,31H2,1-5H3/t20-/m0/s1/i3D3,4D3.
What are the key properties of 4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide?
4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide has a molecular weight of 500.68 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-[4-(5-amino-3-methyl-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)benzamide is sourced from PubChem (CID 177354313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).