N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

C27H26N6O2S — CID 71090399

IUPACN-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCn1c(-c2ccn[nH]2)c(-c2cccc(N3CCCC3)c2)c2c(NS(=O)(=O)c3ccccc3)ccnc21
InChIInChI=1S/C27H26N6O2S/c1-32-26(23-13-15-29-30-23)24(19-8-7-9-20(18-19)33-16-5-6-17-33)25-22(12-14-28-27(25)32)31-36(34,35)21-10-3-2-4-11-21/h2-4,7-15,18H,5-6,16-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyFJUNXFGSMRHMOW-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.03
Rot. Bonds6

About N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 71090399) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID71090399
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC NameN-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCn1c(-c2ccn[nH]2)c(-c2cccc(N3CCCC3)c2)c2c(NS(=O)(=O)c3ccccc3)ccnc21
InChIInChI=1S/C27H26N6O2S/c1-32-26(23-13-15-29-30-23)24(19-8-7-9-20(18-19)33-16-5-6-17-33)25-22(12-14-28-27(25)32)31-36(34,35)21-10-3-2-4-11-21/h2-4,7-15,18H,5-6,16-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyFJUNXFGSMRHMOW-UHFFFAOYSA-N
XLogP5.03
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 71090399) is N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is Cn1c(-c2ccn[nH]2)c(-c2cccc(N3CCCC3)c2)c2c(NS(=O)(=O)c3ccccc3)ccnc21.
What is the InChIKey of N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is FJUNXFGSMRHMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-32-26(23-13-15-29-30-23)24(19-8-7-9-20(18-19)33-16-5-6-17-33)25-22(12-14-28-27(25)32)31-36(34,35)21-10-3-2-4-11-21/h2-4,7-15,18H,5-6,16-17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 498.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-2-(1H-pyrazol-5-yl)-3-(3-pyrrolidin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 71090399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).