N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide

C25H23N7O — CID 145250355

About N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide

N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 145250355) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 145250355
• Molecular Formula: C25H23N7O
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.20
• IUPAC Name: N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: CC1=CC=Cc2cc(-c3[nH]nc4ncc(-c5cncc(NC(=O)C6CCC6)c5)cc34)[nH]c2N1
• InChI: InChI=1S/C25H23N7O/c1-14-4-2-7-16-10-21(30-23(16)28-14)22-20-9-18(12-27-24(20)32-31-22)17-8-19(13-26-11-17)29-25(33)15-5-3-6-15/h2,4,7-13,15,28,30H,3,5-6H2,1H3,(H,29,33)(H,27,31,32)
• InChIKey: MWYUTXCTUZXZIU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The IUPAC name of N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 145250355) is N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The canonical SMILES for N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is CC1=CC=Cc2cc(-c3[nH]nc4ncc(-c5cncc(NC(=O)C6CCC6)c5)cc34)[nH]c2N1.

What is the InChIKey of N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The InChIKey is MWYUTXCTUZXZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-14-4-2-7-16-10-21(30-23(16)28-14)22-20-9-18(12-27-24(20)32-31-22)17-8-19(13-26-11-17)29-25(33)15-5-3-6-15/h2,4,7-13,15,28,30H,3,5-6H2,1H3,(H,29,33)(H,27,31,32).

What are the key properties of N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 437.51 g/mol, XLogP of 5.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(7-methyl-1,8-dihydropyrrolo[2,3-b]azepin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 145250355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).