4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol

C22H26ClN5O — CID 122486232

IUPAC4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol
SMILES[2H]C([2H])([2H])C(O)(C#Cc1cc2c(-c3cn[nH]c3Cl)cn(C3CCN(C)CC3)c2c(C)n1)C([2H])([2H])[2H]
InChIInChI=1S/C22H26ClN5O/c1-14-20-17(11-15(25-14)5-8-22(2,3)29)19(18-12-24-26-21(18)23)13-28(20)16-6-9-27(4)10-7-16/h11-13,16,29H,6-7,9-10H2,1-4H3,(H,24,26)/i2D3,3D3
InChIKeyHSAYLTIYTRPCHX-XERRXZQWSA-N
MW417.97 g/mol
LogP3.78
Rot. Bonds4

About 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol

4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol (PubChem CID 122486232) has the molecular formula C22H26ClN5O and a molecular weight of 417.97 g/mol. Its IUPAC name is 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol
PubChem CID122486232
Molecular FormulaC22H26ClN5O
Molecular Weight417.97 g/mol
Exact Mass417.22
IUPAC Name4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol
SMILES[2H]C([2H])([2H])C(O)(C#Cc1cc2c(-c3cn[nH]c3Cl)cn(C3CCN(C)CC3)c2c(C)n1)C([2H])([2H])[2H]
InChIInChI=1S/C22H26ClN5O/c1-14-20-17(11-15(25-14)5-8-22(2,3)29)19(18-12-24-26-21(18)23)13-28(20)16-6-9-27(4)10-7-16/h11-13,16,29H,6-7,9-10H2,1-4H3,(H,24,26)/i2D3,3D3
InChIKeyHSAYLTIYTRPCHX-XERRXZQWSA-N
XLogP3.78
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol?
The IUPAC name of 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol (CID 122486232) is 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol.
What is the SMILES notation for 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol?
The canonical SMILES for 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol is [2H]C([2H])([2H])C(O)(C#Cc1cc2c(-c3cn[nH]c3Cl)cn(C3CCN(C)CC3)c2c(C)n1)C([2H])([2H])[2H].
What is the InChIKey of 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol?
The InChIKey is HSAYLTIYTRPCHX-XERRXZQWSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-14-20-17(11-15(25-14)5-8-22(2,3)29)19(18-12-24-26-21(18)23)13-28(20)16-6-9-27(4)10-7-16/h11-13,16,29H,6-7,9-10H2,1-4H3,(H,24,26)/i2D3,3D3.
What are the key properties of 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol?
4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol has a molecular weight of 417.97 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)but-3-yn-2-ol is sourced from PubChem (CID 122486232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).