2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide

C27H23N7OS — CID 138603653

About 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide

2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 138603653) has the molecular formula C27H23N7OS and a molecular weight of 493.60 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 138603653
• Molecular Formula: C27H23N7OS
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.17
• IUPAC Name: 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
• SMILES: CC(C)(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)ccnc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C27H23N7OS/c1-27(2,3)26(35)31-16-9-15(12-28-13-16)20-11-19-22(14-30-20)33-34-24(19)21-10-18-17(23-5-4-8-36-23)6-7-29-25(18)32-21/h4-14H,1-3H3,(H,29,32)(H,31,35)(H,33,34)
• InChIKey: QDSNFMHBLUZDEP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (CID 138603653) is 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?

The canonical SMILES for 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is CC(C)(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccs6)ccnc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?

The InChIKey is QDSNFMHBLUZDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7OS/c1-27(2,3)26(35)31-16-9-15(12-28-13-16)20-11-19-22(14-30-20)33-34-24(19)21-10-18-17(23-5-4-8-36-23)6-7-29-25(18)32-21/h4-14H,1-3H3,(H,29,32)(H,31,35)(H,33,34).

What are the key properties of 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?

2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 493.60 g/mol, XLogP of 6.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 138603653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).