N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

C57H57N13O — CID 145252731

About N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 145252731) has the molecular formula C57H57N13O and a molecular weight of 940.17 g/mol. Its IUPAC name is N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 145252731
• Molecular Formula: C57H57N13O
• Molecular Weight: 940.17 g/mol
• Exact Mass: 939.48
• IUPAC Name: N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• SMILES: Cc1ccncc1-c1cc(C2CCCN(c3cncc4[nH]c(-c5n[nH]c6ccc(-c7cncc(NC(=C8COC8)C(C)(C)C)c7)cc56)cc34)C2)c2n[nH]c(-c3cc4c(N5CCCCC5)cncc4[nH]3)c2c1
• InChI: InChI=1S/C57H57N13O/c1-33-12-13-58-25-45(33)36-19-40(53-44(20-36)55(68-66-53)48-21-41-49(64-48)26-60-28-51(41)69-14-6-5-7-15-69)35-9-8-16-70(30-35)52-29-61-27-50-42(52)22-47(63-50)54-43-18-34(10-11-46(43)65-67-54)37-17-39(24-59-23-37)62-56(57(2,3)4)38-31-71-32-38/h10-13,17-29,35,62-64H,5-9,14-16,30-32H2,1-4H3,(H,65,67)(H,66,68)
• InChIKey: NPZDMZLEZWZJNR-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 168.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.17
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The IUPAC name of N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 145252731) is N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

What is the SMILES notation for N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The canonical SMILES for N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is Cc1ccncc1-c1cc(C2CCCN(c3cncc4[nH]c(-c5n[nH]c6ccc(-c7cncc(NC(=C8COC8)C(C)(C)C)c7)cc56)cc34)C2)c2n[nH]c(-c3cc4c(N5CCCCC5)cncc4[nH]3)c2c1.

What is the InChIKey of N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The InChIKey is NPZDMZLEZWZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N13O/c1-33-12-13-58-25-45(33)36-19-40(53-44(20-36)55(68-66-53)48-21-41-49(64-48)26-60-28-51(41)69-14-6-5-7-15-69)35-9-8-16-70(30-35)52-29-61-27-50-42(52)22-47(63-50)54-43-18-34(10-11-46(43)65-67-54)37-17-39(24-59-23-37)62-56(57(2,3)4)38-31-71-32-38/h10-13,17-29,35,62-64H,5-9,14-16,30-32H2,1-4H3,(H,65,67)(H,66,68).

What are the key properties of N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 940.17 g/mol, XLogP of 12.07, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2-dimethyl-1-(oxetan-3-ylidene)propyl]-5-[3-[4-[3-[5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-indazol-7-yl]piperidin-1-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145252731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).