N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide

C31H35F3N6O3 — CID 147323358

About N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide

N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 147323358) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 147323358
• Molecular Formula: C31H35F3N6O3
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.27
• IUPAC Name: N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1C(F)(F)F
• InChI: InChI=1S/C31H35F3N6O3/c1-4-29(41)36-25-20-22(8-9-23(25)31(32,33)34)43-30-26(40-13-5-6-14-40)11-12-28(37-30)35-24-10-7-21(19-27(24)42-3)39-17-15-38(2)16-18-39/h4,7-12,19-20H,1,5-6,13-18H2,2-3H3,(H,35,37)(H,36,41)
• InChIKey: DAFUUYWXBRQLNF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 147323358) is N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1C(F)(F)F.

What is the InChIKey of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is DAFUUYWXBRQLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-4-29(41)36-25-20-22(8-9-23(25)31(32,33)34)43-30-26(40-13-5-6-14-40)11-12-28(37-30)35-24-10-7-21(19-27(24)42-3)39-17-15-38(2)16-18-39/h4,7-12,19-20H,1,5-6,13-18H2,2-3H3,(H,35,37)(H,36,41).

What are the key properties of N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide?

N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 596.65 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridinyl]oxy]-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 147323358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).