6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline

C27H26F3N5 — CID 164913259

About 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline

6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 164913259) has the molecular formula C27H26F3N5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 164913259
• Molecular Formula: C27H26F3N5
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.21
• IUPAC Name: 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(c3ccnc(C(F)(F)F)c3)CC4)cc12
• InChI: InChI=1S/C27H26F3N5/c1-16-13-33-26-21(16)11-19(14-34-26)18-9-17-5-8-35(20-4-7-32-25(12-20)27(28,29)30)15-23(17)22(10-18)24-3-2-6-31-24/h4,7,9-14,24,31H,2-3,5-6,8,15H2,1H3,(H,33,34)/t24-/m0/s1
• InChIKey: XKMHIFNYXFVXIY-DEOSSOPVSA-N
• XLogP: 5.94
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline (CID 164913259) is 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(c3ccnc(C(F)(F)F)c3)CC4)cc12.

What is the InChIKey of 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is XKMHIFNYXFVXIY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F3N5/c1-16-13-33-26-21(16)11-19(14-34-26)18-9-17-5-8-35(20-4-7-32-25(12-20)27(28,29)30)15-23(17)22(10-18)24-3-2-6-31-24/h4,7,9-14,24,31H,2-3,5-6,8,15H2,1H3,(H,33,34)/t24-/m0/s1.

What are the key properties of 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline?

6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 477.53 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164913259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).