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

C30H36N6O — CID 177354054

IUPAC4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2CCN([C@@H](C)c3cc4c(-c5ccc(N)cn5)ccnc4n3C)CC2)c(C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C30H36N6O/c1-19-16-22(30(37)34(3)4)6-8-24(19)21-11-14-36(15-12-21)20(2)28-17-26-25(10-13-32-29(26)35(28)5)27-9-7-23(31)18-33-27/h6-10,13,16-18,20-21H,11-12,14-15,31H2,1-5H3/t20-/m0/s1/i3D3,4D3
InChIKeyQNLDFVDSTPGSEX-SULFNNECSA-N
MW502.70 g/mol
LogP5.17
Rot. Bonds7

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

4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide (PubChem CID 177354054) has the molecular formula C30H36N6O and a molecular weight of 502.70 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide
PubChem CID177354054
Molecular FormulaC30H36N6O
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(C2CCN([C@@H](C)c3cc4c(-c5ccc(N)cn5)ccnc4n3C)CC2)c(C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C30H36N6O/c1-19-16-22(30(37)34(3)4)6-8-24(19)21-11-14-36(15-12-21)20(2)28-17-26-25(10-13-32-29(26)35(28)5)27-9-7-23(31)18-33-27/h6-10,13,16-18,20-21H,11-12,14-15,31H2,1-5H3/t20-/m0/s1/i3D3,4D3
InChIKeyQNLDFVDSTPGSEX-SULFNNECSA-N
XLogP5.17
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-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-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide?
The IUPAC name of 4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide (CID 177354054) is 4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide.
What is the SMILES notation for 4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide?
The canonical SMILES for 4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1ccc(C2CCN([C@@H](C)c3cc4c(-c5ccc(N)cn5)ccnc4n3C)CC2)c(C)c1)C([2H])([2H])[2H].
What is the InChIKey of 4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide?
The InChIKey is QNLDFVDSTPGSEX-SULFNNECSA-N. The full InChI is InChI=1S/C30H36N6O/c1-19-16-22(30(37)34(3)4)6-8-24(19)21-11-14-36(15-12-21)20(2)28-17-26-25(10-13-32-29(26)35(28)5)27-9-7-23(31)18-33-27/h6-10,13,16-18,20-21H,11-12,14-15,31H2,1-5H3/t20-/m0/s1/i3D3,4D3.
What are the key properties of 4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide?
4-[1-[(1S)-1-[4-(5-amino-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide has a molecular weight of 502.70 g/mol, XLogP of 5.17, 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-2-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-methyl-N,N-bis(trideuteriomethyl)benzamide is sourced from PubChem (CID 177354054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).