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

C38H32N6O4S — CID 146634905

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-n3ccc(C)n3)ccn1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H32N6O4S/c1-27-19-21-43(41-27)30-18-20-39-34(22-30)35-23-32-33(38(45)48-2)24-40-37(36(32)44(35)49(46,47)31-16-10-5-11-17-31)42(25-28-12-6-3-7-13-28)26-29-14-8-4-9-15-29/h3-24H,25-26H2,1-2H3
InChIKeyNZYCFZUJSXZBEU-UHFFFAOYSA-N
MW668.78 g/mol
LogP6.82
Rot. Bonds10

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634905) has the molecular formula C38H32N6O4S and a molecular weight of 668.78 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634905
Molecular FormulaC38H32N6O4S
Molecular Weight668.78 g/mol
Exact Mass668.22
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-n3ccc(C)n3)ccn1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H32N6O4S/c1-27-19-21-43(41-27)30-18-20-39-34(22-30)35-23-32-33(38(45)48-2)24-40-37(36(32)44(35)49(46,47)31-16-10-5-11-17-31)42(25-28-12-6-3-7-13-28)26-29-14-8-4-9-15-29/h3-24H,25-26H2,1-2H3
InChIKeyNZYCFZUJSXZBEU-UHFFFAOYSA-N
XLogP6.82
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634905) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-n3ccc(C)n3)ccn1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is NZYCFZUJSXZBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O4S/c1-27-19-21-43(41-27)30-18-20-39-34(22-30)35-23-32-33(38(45)48-2)24-40-37(36(32)44(35)49(46,47)31-16-10-5-11-17-31)42(25-28-12-6-3-7-13-28)26-29-14-8-4-9-15-29/h3-24H,25-26H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 668.78 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(3-methylpyrazol-1-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).