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

C22H26ClN5O — CID 134544252

IUPAC4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCc1nc(C#CC(C)(C)O)cc2c(-c3cn[nH]c3Cl)cn(C3CCN(C)CC3)c12
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)
InChIKeyHSAYLTIYTRPCHX-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.78
Rot. Bonds2

About 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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]-2-methylbut-3-yn-2-ol (PubChem CID 134544252) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 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]-2-methylbut-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]-2-methylbut-3-yn-2-ol
PubChem CID134544252
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCc1nc(C#CC(C)(C)O)cc2c(-c3cn[nH]c3Cl)cn(C3CCN(C)CC3)c12
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)
InChIKeyHSAYLTIYTRPCHX-UHFFFAOYSA-N
XLogP3.78
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
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]-2-methylbut-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]-2-methylbut-3-yn-2-ol (CID 134544252) is 4-[3-(5-chloro-1H-pyrazol-4-yl)-7-methyl-1-(1-methylpiperidin-4-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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]-2-methylbut-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]-2-methylbut-3-yn-2-ol is Cc1nc(C#CC(C)(C)O)cc2c(-c3cn[nH]c3Cl)cn(C3CCN(C)CC3)c12.
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]-2-methylbut-3-yn-2-ol?
The InChIKey is HSAYLTIYTRPCHX-UHFFFAOYSA-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).
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]-2-methylbut-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]-2-methylbut-3-yn-2-ol has a molecular weight of 411.94 g/mol, XLogP of 3.78, 2 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]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 134544252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).