5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride

C27H30ClN5O3S — CID 11613560

IUPAC5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(C(=O)Nc5ccccc5S(C)(=O)=O)c4c3)cc2)CC1.Cl
InChIInChI=1S/C27H29N5O3S.ClH/c1-31-11-13-32(14-12-31)18-19-7-9-20(10-8-19)21-15-22-23(17-29-26(22)28-16-21)27(33)30-24-5-3-4-6-25(24)36(2,34)35;/h3-10,15-17H,11-14,18H2,1-2H3,(H,28,29)(H,30,33);1H
InChIKeyDFAATBVOJZNCNC-UHFFFAOYSA-N
MW540.09 g/mol
LogP4.05
Rot. Bonds6

About 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride

5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride (PubChem CID 11613560) has the molecular formula C27H30ClN5O3S and a molecular weight of 540.09 g/mol. Its IUPAC name is 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
PubChem CID11613560
Molecular FormulaC27H30ClN5O3S
Molecular Weight540.09 g/mol
Exact Mass539.18
IUPAC Name5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(C(=O)Nc5ccccc5S(C)(=O)=O)c4c3)cc2)CC1.Cl
InChIInChI=1S/C27H29N5O3S.ClH/c1-31-11-13-32(14-12-31)18-19-7-9-20(10-8-19)21-15-22-23(17-29-26(22)28-16-21)27(33)30-24-5-3-4-6-25(24)36(2,34)35;/h3-10,15-17H,11-14,18H2,1-2H3,(H,28,29)(H,30,33);1H
InChIKeyDFAATBVOJZNCNC-UHFFFAOYSA-N
XLogP4.05
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride (CID 11613560) is 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(C(=O)Nc5ccccc5S(C)(=O)=O)c4c3)cc2)CC1.Cl.
What is the InChIKey of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
The InChIKey is DFAATBVOJZNCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S.ClH/c1-31-11-13-32(14-12-31)18-19-7-9-20(10-8-19)21-15-22-23(17-29-26(22)28-16-21)27(33)30-24-5-3-4-6-25(24)36(2,34)35;/h3-10,15-17H,11-14,18H2,1-2H3,(H,28,29)(H,30,33);1H.
What are the key properties of 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride?
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride has a molecular weight of 540.09 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 11613560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).