QIPWIOTXUOHMRX-UHFFFAOYSA-N

C₄₉H₄₆F₂N₁₀O₂ — CID 138655263

About QIPWIOTXUOHMRX-UHFFFAOYSA-N

QIPWIOTXUOHMRX-UHFFFAOYSA-N (PubChem CID 138655263) has the molecular formula C₄₉H₄₆F₂N₁₀O₂ and a molecular weight of 844.97 g/mol. Its IUPAC name is 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide.

Molecular Properties

• Compound Name: QIPWIOTXUOHMRX-UHFFFAOYSA-N
• PubChem CID: 138655263
• Molecular Formula: C₄₉H₄₆F₂N₁₀O₂
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.38
• IUPAC Name: 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide
• SMILES: CCc1cc2c(cc1N1CC(Cn3cc(C(=O)NC)c4cc(-c5cccc6cc(-c7cnn(C)c7)ncc56)ccc43)Cc3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C
• InChI: InChI=1S/C49H46F2N10O2/c1-7-29-17-45-46(59(6)49(63)58(45)5)19-44(29)61-24-28(13-32-15-36(33-20-54-56(3)25-33)38(47(50)51)18-43(32)61)23-60-27-40(48(62)52-2)37-14-31(11-12-42(37)60)35-10-8-9-30-16-41(53-22-39(30)35)34-21-55-57(4)26-34/h8-12,14-22,25-28,47H,7,13,23-24H2,1-6H3,(H,52,62)
• InChIKey: QIPWIOTXUOHMRX-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 112.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of QIPWIOTXUOHMRX-UHFFFAOYSA-N?

The IUPAC name of QIPWIOTXUOHMRX-UHFFFAOYSA-N (CID 138655263) is 1-[[7-(difluoromethyl)-1-(6-ethyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methyl]-N-methyl-5-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]indole-3-carboxamide.

What is the SMILES notation for QIPWIOTXUOHMRX-UHFFFAOYSA-N?

The canonical SMILES for QIPWIOTXUOHMRX-UHFFFAOYSA-N is CCc1cc2c(cc1N1CC(Cn3cc(C(=O)NC)c4cc(-c5cccc6cc(-c7cnn(C)c7)ncc56)ccc43)Cc3cc(-c4cnn(C)c4)c(C(F)F)cc31)n(C)c(=O)n2C.

What is the InChIKey of QIPWIOTXUOHMRX-UHFFFAOYSA-N?

The InChIKey is QIPWIOTXUOHMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F2N10O2/c1-7-29-17-45-46(59(6)49(63)58(45)5)19-44(29)61-24-28(13-32-15-36(33-20-54-56(3)25-33)38(47(50)51)18-43(32)61)23-60-27-40(48(62)52-2)37-14-31(11-12-42(37)60)35-10-8-9-30-16-41(53-22-39(30)35)34-21-55-57(4)26-34/h8-12,14-22,25-28,47H,7,13,23-24H2,1-6H3,(H,52,62).

What are the key properties of QIPWIOTXUOHMRX-UHFFFAOYSA-N?

QIPWIOTXUOHMRX-UHFFFAOYSA-N has a molecular weight of 844.97 g/mol, XLogP of 8.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for QIPWIOTXUOHMRX-UHFFFAOYSA-N is sourced from PubChem (CID 138655263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138655263 — identifiers, structure, computed properties (public domain)

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