2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid

C21H22ClN5O3 — CID 11669115

IUPAC2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid
SMILESCC(=O)N1[C@H](C)CN(c2nc(-c3c[nH]c4ncc(Cl)cc34)ccc2C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H22ClN5O3/c1-11-9-26(10-12(2)27(11)13(3)28)20-15(21(29)30)4-5-18(25-20)17-8-24-19-16(17)6-14(22)7-23-19/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)(H,29,30)/t11-,12+
InChIKeyGURHTTMHLSFVGF-TXEJJXNPSA-N
MW427.89 g/mol
LogP3.42
Rot. Bonds3

About 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid

2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid (PubChem CID 11669115) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid
PubChem CID11669115
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid
SMILESCC(=O)N1[C@H](C)CN(c2nc(-c3c[nH]c4ncc(Cl)cc34)ccc2C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H22ClN5O3/c1-11-9-26(10-12(2)27(11)13(3)28)20-15(21(29)30)4-5-18(25-20)17-8-24-19-16(17)6-14(22)7-23-19/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)(H,29,30)/t11-,12+
InChIKeyGURHTTMHLSFVGF-TXEJJXNPSA-N
XLogP3.42
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid (CID 11669115) is 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid is CC(=O)N1[C@H](C)CN(c2nc(-c3c[nH]c4ncc(Cl)cc34)ccc2C(=O)O)C[C@@H]1C.
What is the InChIKey of 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid?
The InChIKey is GURHTTMHLSFVGF-TXEJJXNPSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-11-9-26(10-12(2)27(11)13(3)28)20-15(21(29)30)4-5-18(25-20)17-8-24-19-16(17)6-14(22)7-23-19/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)(H,29,30)/t11-,12+.
What are the key properties of 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid?
2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid has a molecular weight of 427.89 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 11669115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).