4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

C33H29ClN6O4S2 — CID 87192311

IUPAC4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C33H29ClN6O4S2/c34-31-17-23(18-32(38-31)37-26-10-4-1-5-11-26)30-22-39(45(41,42)27-12-6-2-7-13-27)33-29(30)16-24(19-35-33)25-20-36-40(21-25)46(43,44)28-14-8-3-9-15-28/h2-3,6-9,12-22,26H,1,4-5,10-11H2,(H,37,38)
InChIKeyQGINWKJTXDTBES-UHFFFAOYSA-N
MW673.22 g/mol
LogP6.83
Rot. Bonds8

About 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (PubChem CID 87192311) has the molecular formula C33H29ClN6O4S2 and a molecular weight of 673.22 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
PubChem CID87192311
Molecular FormulaC33H29ClN6O4S2
Molecular Weight673.22 g/mol
Exact Mass672.14
IUPAC Name4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C33H29ClN6O4S2/c34-31-17-23(18-32(38-31)37-26-10-4-1-5-11-26)30-22-39(45(41,42)27-12-6-2-7-13-27)33-29(30)16-24(19-35-33)25-20-36-40(21-25)46(43,44)28-14-8-3-9-15-28/h2-3,6-9,12-22,26H,1,4-5,10-11H2,(H,37,38)
InChIKeyQGINWKJTXDTBES-UHFFFAOYSA-N
XLogP6.83
TPSA128.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.22
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (CID 87192311) is 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is O=S(=O)(c1ccccc1)n1cc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The InChIKey is QGINWKJTXDTBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN6O4S2/c34-31-17-23(18-32(38-31)37-26-10-4-1-5-11-26)30-22-39(45(41,42)27-12-6-2-7-13-27)33-29(30)16-24(19-35-33)25-20-36-40(21-25)46(43,44)28-14-8-3-9-15-28/h2-3,6-9,12-22,26H,1,4-5,10-11H2,(H,37,38).
What are the key properties of 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine has a molecular weight of 673.22 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-[1-(benzenesulfonyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is sourced from PubChem (CID 87192311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).