4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine

C₄₉H₄₃ClF₄N₁₀O₂ — CID 87428909

About 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine

4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine (PubChem CID 87428909) has the molecular formula C₄₉H₄₃ClF₄N₁₀O₂ and a molecular weight of 915.40 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine.

Molecular Properties

• Compound Name: 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine
• PubChem CID: 87428909
• Molecular Formula: C₄₉H₄₃ClF₄N₁₀O₂
• Molecular Weight: 915.40 g/mol
• Exact Mass: 914.32
• IUPAC Name: 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine
• SMILES: Cc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
• InChI: InChI=1S/C31H31F2N7O2.C18H12ClF2N3/c1-19-29(22-4-3-5-27-23(22)18-35-38(27)2)36-25-15-20(32)14-24(33)28(25)30(19)37-26-16-21(39-6-10-41-11-7-39)17-34-31(26)40-8-12-42-13-9-40;1-9-17(19)16-13(21)6-10(20)7-14(16)23-18(9)11-4-3-5-15-12(11)8-22-24(15)2/h3-5,14-18H,6-13H2,1-2H3,(H,36,37);3-8H,1-2H3
• InChIKey: CGFDUIVMRBUXQV-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 111.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.40
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine?

The IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine (CID 87428909) is 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine.

What is the SMILES notation for 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine?

The canonical SMILES for 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine is Cc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cccc3c2cnn3C)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.

What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine?

The InChIKey is CGFDUIVMRBUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O2.C18H12ClF2N3/c1-19-29(22-4-3-5-27-23(22)18-35-38(27)2)36-25-15-20(32)14-24(33)28(25)30(19)37-26-16-21(39-6-10-41-11-7-39)17-34-31(26)40-8-12-42-13-9-40;1-9-17(19)16-13(21)6-10(20)7-14(16)23-18(9)11-4-3-5-15-12(11)8-22-24(15)2/h3-5,14-18H,6-13H2,1-2H3,(H,36,37);3-8H,1-2H3.

What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine?

4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine has a molecular weight of 915.40 g/mol, XLogP of 10.22, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(1-methylindazol-4-yl)quinolin-4-amine is sourced from PubChem (CID 87428909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87428909 — identifiers, structure, computed properties (public domain)

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