7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C33H32F4N8O4 — CID 146178549

About 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146178549) has the molecular formula C33H32F4N8O4 and a molecular weight of 680.66 g/mol. Its IUPAC name is 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 146178549
• Molecular Formula: C33H32F4N8O4
• Molecular Weight: 680.66 g/mol
• Exact Mass: 680.25
• IUPAC Name: 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CN1CC[C@@H](Oc2ncc(NC(=O)N3CCc4ccc(Oc5c(F)cnc6[nH]c(-c7cnn(C)c7)cc56)cc4C3)cc2C(F)(F)F)[C@@H](O)C1
• InChI: InChI=1S/C33H32F4N8O4/c1-43-7-6-28(27(46)17-43)49-31-24(33(35,36)37)10-21(13-39-31)41-32(47)45-8-5-18-3-4-22(9-19(18)16-45)48-29-23-11-26(20-12-40-44(2)15-20)42-30(23)38-14-25(29)34/h3-4,9-15,27-28,46H,5-8,16-17H2,1-2H3,(H,38,42)(H,41,47)/t27-,28+/m0/s1
• InChIKey: VLQCADHQJMSREV-WUFINQPMSA-N
• XLogP: 5.34
• TPSA: 133.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146178549) is 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CN1CC[C@@H](Oc2ncc(NC(=O)N3CCc4ccc(Oc5c(F)cnc6[nH]c(-c7cnn(C)c7)cc56)cc4C3)cc2C(F)(F)F)[C@@H](O)C1.

What is the InChIKey of 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is VLQCADHQJMSREV-WUFINQPMSA-N. The full InChI is InChI=1S/C33H32F4N8O4/c1-43-7-6-28(27(46)17-43)49-31-24(33(35,36)37)10-21(13-39-31)41-32(47)45-8-5-18-3-4-22(9-19(18)16-45)48-29-23-11-26(20-12-40-44(2)15-20)42-30(23)38-14-25(29)34/h3-4,9-15,27-28,46H,5-8,16-17H2,1-2H3,(H,38,42)(H,41,47)/t27-,28+/m0/s1.

What are the key properties of 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 680.66 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146178549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).