[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone

C27H23F6N5O3 — CID 142436032

About [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 142436032) has the molecular formula C27H23F6N5O3 and a molecular weight of 579.50 g/mol. Its IUPAC name is [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 142436032
• Molecular Formula: C27H23F6N5O3
• Molecular Weight: 579.50 g/mol
• Exact Mass: 579.17
• IUPAC Name: [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
• SMILES: COc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(Nc2cccc(C(F)(F)F)c2)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C27H23F6N5O3/c1-40-21-11-15(25(39)38-7-9-41-10-8-38)5-6-19(21)36-22-13-20(23-18(27(31,32)33)14-34-24(23)37-22)35-17-4-2-3-16(12-17)26(28,29)30/h2-6,11-14H,7-10H2,1H3,(H3,34,35,36,37)
• InChIKey: NBFKWVJRKPJDBK-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 142436032) is [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone is COc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(Nc2cccc(C(F)(F)F)c2)c2c(C(F)(F)F)c[nH]c2n1.

What is the InChIKey of [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?

The InChIKey is NBFKWVJRKPJDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5O3/c1-40-21-11-15(25(39)38-7-9-41-10-8-38)5-6-19(21)36-22-13-20(23-18(27(31,32)33)14-34-24(23)37-22)35-17-4-2-3-16(12-17)26(28,29)30/h2-6,11-14H,7-10H2,1H3,(H3,34,35,36,37).

What are the key properties of [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone?

[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 579.50 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 142436032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).