[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone

C24H32N6O — CID 166959265

IUPAC[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone
SMILESCc1c(-c2cc3c(N4CCN(C(=O)C5CCC(C)CC5)CC4)ccnc3[nH]2)cnn1C
InChIInChI=1S/C24H32N6O/c1-16-4-6-18(7-5-16)24(31)30-12-10-29(11-13-30)22-8-9-25-23-19(22)14-21(27-23)20-15-26-28(3)17(20)2/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,25,27)
InChIKeyMCKUMUSJOYSJFA-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.75
Rot. Bonds3

About [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone

[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone (PubChem CID 166959265) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone
PubChem CID166959265
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone
SMILESCc1c(-c2cc3c(N4CCN(C(=O)C5CCC(C)CC5)CC4)ccnc3[nH]2)cnn1C
InChIInChI=1S/C24H32N6O/c1-16-4-6-18(7-5-16)24(31)30-12-10-29(11-13-30)22-8-9-25-23-19(22)14-21(27-23)20-15-26-28(3)17(20)2/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,25,27)
InChIKeyMCKUMUSJOYSJFA-UHFFFAOYSA-N
XLogP3.75
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone?
The IUPAC name of [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone (CID 166959265) is [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone.
What is the SMILES notation for [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone?
The canonical SMILES for [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone is Cc1c(-c2cc3c(N4CCN(C(=O)C5CCC(C)CC5)CC4)ccnc3[nH]2)cnn1C.
What is the InChIKey of [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone?
The InChIKey is MCKUMUSJOYSJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-16-4-6-18(7-5-16)24(31)30-12-10-29(11-13-30)22-8-9-25-23-19(22)14-21(27-23)20-15-26-28(3)17(20)2/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,25,27).
What are the key properties of [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone?
[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone has a molecular weight of 420.56 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 166959265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).