methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate

C26H25F3N6O5 — CID 59596358

About methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate

methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate (PubChem CID 59596358) has the molecular formula C26H25F3N6O5 and a molecular weight of 558.52 g/mol. Its IUPAC name is methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate
• PubChem CID: 59596358
• Molecular Formula: C26H25F3N6O5
• Molecular Weight: 558.52 g/mol
• Exact Mass: 558.18
• IUPAC Name: methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate
• SMILES: COC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ncn1
• InChI: InChI=1S/C26H25F3N6O5/c1-38-25(37)33-22-14-23(31-15-30-22)40-18-3-5-20-16(12-18)6-7-35(20)24(36)32-17-2-4-21(19(13-17)26(27,28)29)34-8-10-39-11-9-34/h2-5,12-15H,6-11H2,1H3,(H,32,36)(H,30,31,33,37)
• InChIKey: KWNWOBCGHLZIEI-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate?

The IUPAC name of methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate (CID 59596358) is methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate?

The canonical SMILES for methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate is COC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ncn1.

What is the InChIKey of methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate?

The InChIKey is KWNWOBCGHLZIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O5/c1-38-25(37)33-22-14-23(31-15-30-22)40-18-3-5-20-16(12-18)6-7-35(20)24(36)32-17-2-4-21(19(13-17)26(27,28)29)34-8-10-39-11-9-34/h2-5,12-15H,6-11H2,1H3,(H,32,36)(H,30,31,33,37).

What are the key properties of methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate?

methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate has a molecular weight of 558.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[[1-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 59596358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).