[4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C32H34F3N5O3 — CID 58886424

About [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 58886424) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 58886424
• Molecular Formula: C32H34F3N5O3
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.26
• IUPAC Name: [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc5nc(C(F)(F)F)cc(OC(C)C)c5c4)c3)cc2)CC(C)N1
• InChI: InChI=1S/C32H34F3N5O3/c1-18(2)43-27-13-29(32(33,34)35)39-26-10-5-21(11-25(26)27)17-42-28-12-24(14-37-30(28)36)22-6-8-23(9-7-22)31(41)40-15-19(3)38-20(4)16-40/h5-14,18-20,38H,15-17H2,1-4H3,(H2,36,37)
• InChIKey: DHEMOKKNWCVAGM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 58886424) is [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccc5nc(C(F)(F)F)cc(OC(C)C)c5c4)c3)cc2)CC(C)N1.

What is the InChIKey of [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The InChIKey is DHEMOKKNWCVAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-18(2)43-27-13-29(32(33,34)35)39-26-10-5-21(11-25(26)27)17-42-28-12-24(14-37-30(28)36)22-6-8-23(9-7-22)31(41)40-15-19(3)38-20(4)16-40/h5-14,18-20,38H,15-17H2,1-4H3,(H2,36,37).

What are the key properties of [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

[4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 593.65 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[[4-propan-2-yloxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58886424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).