N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide

C30H26F3N7O4 — CID 59596348

About N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide

N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide (PubChem CID 59596348) has the molecular formula C30H26F3N7O4 and a molecular weight of 605.58 g/mol. Its IUPAC name is N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide
• PubChem CID: 59596348
• Molecular Formula: C30H26F3N7O4
• Molecular Weight: 605.58 g/mol
• Exact Mass: 605.20
• IUPAC Name: N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide
• SMILES: O=C(Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ncn1)c1cccnc1
• InChI: InChI=1S/C30H26F3N7O4/c31-30(32,33)23-15-21(3-5-25(23)39-10-12-43-13-11-39)37-29(42)40-9-7-19-14-22(4-6-24(19)40)44-27-16-26(35-18-36-27)38-28(41)20-2-1-8-34-17-20/h1-6,8,14-18H,7,9-13H2,(H,37,42)(H,35,36,38,41)
• InChIKey: XGBHPZKOQGZDPT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.58
LogP ≤ 5	5.37
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 N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide?

The IUPAC name of N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide (CID 59596348) is N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide.

What is the SMILES notation for N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide?

The canonical SMILES for N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide is O=C(Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ncn1)c1cccnc1.

What is the InChIKey of N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide?

The InChIKey is XGBHPZKOQGZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O4/c31-30(32,33)23-15-21(3-5-25(23)39-10-12-43-13-11-39)37-29(42)40-9-7-19-14-22(4-6-24(19)40)44-27-16-26(35-18-36-27)38-28(41)20-2-1-8-34-17-20/h1-6,8,14-18H,7,9-13H2,(H,37,42)(H,35,36,38,41).

What are the key properties of N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide?

N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide has a molecular weight of 605.58 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxy-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 59596348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).