7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

C32H36F2N4O — CID 164531388

About 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 164531388) has the molecular formula C32H36F2N4O and a molecular weight of 530.66 g/mol. Its IUPAC name is 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 164531388
• Molecular Formula: C32H36F2N4O
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.29
• IUPAC Name: 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline
• SMILES: COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CCCc4ccc5c(c4)C(C)NCC5)CC3)cc12
• InChI: InChI=1S/C32H36F2N4O/c1-20-25-16-21(5-6-22(25)9-12-35-20)4-3-13-38-14-10-23(11-15-38)29-18-27-31(28(34)19-36-32(27)37-29)26-17-24(33)7-8-30(26)39-2/h5-8,16-20,23,35H,3-4,9-15H2,1-2H3,(H,36,37)
• InChIKey: ALSNISLIWQHEJZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 53.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline (CID 164531388) is 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CCCc4ccc5c(c4)C(C)NCC5)CC3)cc12.

What is the InChIKey of 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is ALSNISLIWQHEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O/c1-20-25-16-21(5-6-22(25)9-12-35-20)4-3-13-38-14-10-23(11-15-38)29-18-27-31(28(34)19-36-32(27)37-29)26-17-24(33)7-8-30(26)39-2/h5-8,16-20,23,35H,3-4,9-15H2,1-2H3,(H,36,37).

What are the key properties of 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline?

7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 530.66 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 164531388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).