1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

C37H34N6O5S — CID 123799968

About 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide

1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (PubChem CID 123799968) has the molecular formula C37H34N6O5S and a molecular weight of 674.78 g/mol. Its IUPAC name is 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 123799968
• Molecular Formula: C37H34N6O5S
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.23
• IUPAC Name: 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide
• SMILES: Cc1c#cc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(-c4cccc(OCCN5CCOCC5)c4)cnc32)cc1
• InChI: InChI=1S/C37H34N6O5S/c1-27-10-12-33(13-11-27)49(45,46)43-26-35(40-37(44)31-23-39-42(25-31)24-28-6-3-2-4-7-28)34-21-30(22-38-36(34)43)29-8-5-9-32(20-29)48-19-16-41-14-17-47-18-15-41/h2-10,12,20-23,25-26H,14-19,24H2,1H3,(H,40,44)
• InChIKey: DDVVSELAUMPVQL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide (CID 123799968) is 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is Cc1c#cc(S(=O)(=O)n2cc(NC(=O)c3cnn(Cc4ccccc4)c3)c3cc(-c4cccc(OCCN5CCOCC5)c4)cnc32)cc1.

What is the InChIKey of 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

The InChIKey is DDVVSELAUMPVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O5S/c1-27-10-12-33(13-11-27)49(45,46)43-26-35(40-37(44)31-23-39-42(25-31)24-28-6-3-2-4-7-28)34-21-30(22-38-36(34)43)29-8-5-9-32(20-29)48-19-16-41-14-17-47-18-15-41/h2-10,12,20-23,25-26H,14-19,24H2,1H3,(H,40,44).

What are the key properties of 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide?

1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide has a molecular weight of 674.78 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[1-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)sulfonyl-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 123799968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).