N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide

C27H26N6O3S — CID 162652028

IUPACN-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIInChI=1S/C27H26N6O3S/c1-32-7-9-33(10-8-32)27(34)20-5-3-19(4-6-20)22-14-24-25(17-30-26(24)29-16-22)21-11-18(15-28)12-23(13-21)31-37(2,35)36/h3-6,11-14,16-17,31H,7-10H2,1-2H3,(H,29,30)
InChIKeySLTYUGFCLPBBQC-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.53
Rot. Bonds5

About N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide

N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (PubChem CID 162652028) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
PubChem CID162652028
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC NameN-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIInChI=1S/C27H26N6O3S/c1-32-7-9-33(10-8-32)27(34)20-5-3-19(4-6-20)22-14-24-25(17-30-26(24)29-16-22)21-11-18(15-28)12-23(13-21)31-37(2,35)36/h3-6,11-14,16-17,31H,7-10H2,1-2H3,(H,29,30)
InChIKeySLTYUGFCLPBBQC-UHFFFAOYSA-N
XLogP3.53
TPSA122.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (CID 162652028) is N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is CN1CCN(C(=O)c2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)CC1.
What is the InChIKey of N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The InChIKey is SLTYUGFCLPBBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-32-7-9-33(10-8-32)27(34)20-5-3-19(4-6-20)22-14-24-25(17-30-26(24)29-16-22)21-11-18(15-28)12-23(13-21)31-37(2,35)36/h3-6,11-14,16-17,31H,7-10H2,1-2H3,(H,29,30).
What are the key properties of N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide has a molecular weight of 514.61 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162652028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).