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

C41H36N6O5S — CID 146634917

IUPACmethyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3ccn(C)n3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H36N6O5S/c1-45-21-20-36(44-45)30-22-34(40(43-24-30)52-31-18-19-31)37-23-33-35(41(48)51-2)25-42-39(38(33)47(37)53(49,50)32-16-10-5-11-17-32)46(26-28-12-6-3-7-13-28)27-29-14-8-4-9-15-29/h3-17,20-25,31H,18-19,26-27H2,1-2H3
InChIKeyDQTVOHJLJKUHEE-UHFFFAOYSA-N
MW724.84 g/mol
LogP7.27
Rot. Bonds12

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

methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634917) has the molecular formula C41H36N6O5S and a molecular weight of 724.84 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634917
Molecular FormulaC41H36N6O5S
Molecular Weight724.84 g/mol
Exact Mass724.25
IUPAC Namemethyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3ccn(C)n3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H36N6O5S/c1-45-21-20-36(44-45)30-22-34(40(43-24-30)52-31-18-19-31)37-23-33-35(41(48)51-2)25-42-39(38(33)47(37)53(49,50)32-16-10-5-11-17-32)46(26-28-12-6-3-7-13-28)27-29-14-8-4-9-15-29/h3-17,20-25,31H,18-19,26-27H2,1-2H3
InChIKeyDQTVOHJLJKUHEE-UHFFFAOYSA-N
XLogP7.27
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.84
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634917) is methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3ccn(C)n3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is DQTVOHJLJKUHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N6O5S/c1-45-21-20-36(44-45)30-22-34(40(43-24-30)52-31-18-19-31)37-23-33-35(41(48)51-2)25-42-39(38(33)47(37)53(49,50)32-16-10-5-11-17-32)46(26-28-12-6-3-7-13-28)27-29-14-8-4-9-15-29/h3-17,20-25,31H,18-19,26-27H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 724.84 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).