6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C33H33F5N10O — CID 146178639

About 6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146178639) has the molecular formula C33H33F5N10O and a molecular weight of 680.69 g/mol. Its IUPAC name is 6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 146178639
• Molecular Formula: C33H33F5N10O
• Molecular Weight: 680.69 g/mol
• Exact Mass: 680.28
• IUPAC Name: 6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CN1CCN(Cc2ncc(NC(=O)N3CCc4cc(F)c(Nc5c(F)cnc6[nH]c(-c7cnn(C)c7)cc56)cc4C3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H33F5N10O/c1-45-5-7-47(8-6-45)18-29-24(33(36,37)38)11-22(14-39-29)42-32(49)48-4-3-19-9-25(34)28(10-20(19)17-48)43-30-23-12-27(21-13-41-46(2)16-21)44-31(23)40-15-26(30)35/h9-16H,3-8,17-18H2,1-2H3,(H,42,49)(H2,40,43,44)
• InChIKey: AWDZGGRECOLESO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 110.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146178639) is 6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

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

The canonical SMILES for 6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CN1CCN(Cc2ncc(NC(=O)N3CCc4cc(F)c(Nc5c(F)cnc6[nH]c(-c7cnn(C)c7)cc56)cc4C3)cc2C(F)(F)F)CC1.

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

The InChIKey is AWDZGGRECOLESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F5N10O/c1-45-5-7-47(8-6-45)18-29-24(33(36,37)38)11-22(14-39-29)42-32(49)48-4-3-19-9-25(34)28(10-20(19)17-48)43-30-23-12-27(21-13-41-46(2)16-21)44-31(23)40-15-26(30)35/h9-16H,3-8,17-18H2,1-2H3,(H,42,49)(H2,40,43,44).

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

6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 680.69 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146178639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).