N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide

C20H26ClN5O3S — CID 66859585

IUPACN-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide
SMILESCCCCCC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(Cl)cnc21
InChIInChI=1S/C20H26ClN5O3S/c1-4-5-6-7-18(27)24-30(28,29)11-9-17-14(2)23-25(3)20(17)26-10-8-15-12-16(21)13-22-19(15)26/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,24,27)
InChIKeyOHZJFDHHKLRMJX-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.29
Rot. Bonds9

About N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide

N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide (PubChem CID 66859585) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide.

Molecular Properties

Compound NameN-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide
PubChem CID66859585
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC NameN-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide
SMILESCCCCCC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(Cl)cnc21
InChIInChI=1S/C20H26ClN5O3S/c1-4-5-6-7-18(27)24-30(28,29)11-9-17-14(2)23-25(3)20(17)26-10-8-15-12-16(21)13-22-19(15)26/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,24,27)
InChIKeyOHZJFDHHKLRMJX-UHFFFAOYSA-N
XLogP3.29
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide?
The IUPAC name of N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide (CID 66859585) is N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide.
What is the SMILES notation for N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide?
The canonical SMILES for N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide is CCCCCC(=O)NS(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2cc(Cl)cnc21.
What is the InChIKey of N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide?
The InChIKey is OHZJFDHHKLRMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-4-5-6-7-18(27)24-30(28,29)11-9-17-14(2)23-25(3)20(17)26-10-8-15-12-16(21)13-22-19(15)26/h8,10,12-13H,4-7,9,11H2,1-3H3,(H,24,27).
What are the key properties of N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide?
N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide has a molecular weight of 451.98 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide is sourced from PubChem (CID 66859585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).