methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C40H36N6O5S — CID 146643674

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCCOc1ncc(-c2ccn(C)n2)cc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H36N6O5S/c1-4-51-39-33(22-30(24-42-39)35-20-21-44(2)43-35)36-23-32-34(40(47)50-3)25-41-38(37(32)46(36)52(48,49)31-18-12-7-13-19-31)45(26-28-14-8-5-9-15-28)27-29-16-10-6-11-17-29/h5-25H,4,26-27H2,1-3H3
InChIKeyAOTGIMPQBDZMTG-UHFFFAOYSA-N
MW712.83 g/mol
LogP7.13
Rot. Bonds12

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146643674) has the molecular formula C40H36N6O5S and a molecular weight of 712.83 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146643674
Molecular FormulaC40H36N6O5S
Molecular Weight712.83 g/mol
Exact Mass712.25
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCCOc1ncc(-c2ccn(C)n2)cc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H36N6O5S/c1-4-51-39-33(22-30(24-42-39)35-20-21-44(2)43-35)36-23-32-34(40(47)50-3)25-41-38(37(32)46(36)52(48,49)31-18-12-7-13-19-31)45(26-28-14-8-5-9-15-28)27-29-16-10-6-11-17-29/h5-25H,4,26-27H2,1-3H3
InChIKeyAOTGIMPQBDZMTG-UHFFFAOYSA-N
XLogP7.13
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146643674) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate is CCOc1ncc(-c2ccn(C)n2)cc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is AOTGIMPQBDZMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6O5S/c1-4-51-39-33(22-30(24-42-39)35-20-21-44(2)43-35)36-23-32-34(40(47)50-3)25-41-38(37(32)46(36)52(48,49)31-18-12-7-13-19-31)45(26-28-14-8-5-9-15-28)27-29-16-10-6-11-17-29/h5-25H,4,26-27H2,1-3H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 712.83 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-ethoxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146643674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).