N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C31H30F4N6O2 — CID 46208038

About N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46208038) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 g/mol. Its IUPAC name is N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• PubChem CID: 46208038
• Molecular Formula: C31H30F4N6O2
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.24
• IUPAC Name: N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCc5c(cccc5Nc5ccccc5F)C4)nc3)o2)C1
• InChI: InChI=1S/C31H30F4N6O2/c1-19-6-5-14-41(17-19)30-39-28(31(33,34)35)27(43-30)29(42)37-21-11-12-26(36-16-21)40-15-13-22-20(18-40)7-4-10-24(22)38-25-9-3-2-8-23(25)32/h2-4,7-12,16,19,38H,5-6,13-15,17-18H2,1H3,(H,37,42)
• InChIKey: IMYGQAUSSMQYPL-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 86.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46208038) is N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCc5c(cccc5Nc5ccccc5F)C4)nc3)o2)C1.

What is the InChIKey of N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

The InChIKey is IMYGQAUSSMQYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-19-6-5-14-41(17-19)30-39-28(31(33,34)35)27(43-30)29(42)37-21-11-12-26(36-16-21)40-15-13-22-20(18-40)7-4-10-24(22)38-25-9-3-2-8-23(25)32/h2-4,7-12,16,19,38H,5-6,13-15,17-18H2,1H3,(H,37,42).

What are the key properties of N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?

N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 594.61 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-(2-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46208038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).