4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one

C32H32F3N7O2 — CID 159758793

About 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one

4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one (PubChem CID 159758793) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one
• PubChem CID: 159758793
• Molecular Formula: C32H32F3N7O2
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.26
• IUPAC Name: 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one
• SMILES: COc1cc(N2CCN(Cc3ccncc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2CC(=O)N3)n1
• InChI: InChI=1S/C32H32F3N7O2/c1-44-29-17-23(42-15-13-41(14-16-42)20-21-9-11-36-12-10-21)6-8-28(29)40-31-37-19-25(32(33,34)35)27(39-31)7-5-22-3-2-4-26-24(22)18-30(43)38-26/h2-4,6,8-12,17,19H,5,7,13-16,18,20H2,1H3,(H,38,43)(H,37,39,40)
• InChIKey: NEPOSRPFNVKBEE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one?

The IUPAC name of 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one (CID 159758793) is 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one is COc1cc(N2CCN(Cc3ccncc3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2CC(=O)N3)n1.

What is the InChIKey of 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one?

The InChIKey is NEPOSRPFNVKBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c1-44-29-17-23(42-15-13-41(14-16-42)20-21-9-11-36-12-10-21)6-8-28(29)40-31-37-19-25(32(33,34)35)27(39-31)7-5-22-3-2-4-26-24(22)18-30(43)38-26/h2-4,6,8-12,17,19H,5,7,13-16,18,20H2,1H3,(H,38,43)(H,37,39,40).

What are the key properties of 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one?

4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one has a molecular weight of 603.65 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 159758793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).