1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine

C46H38Cl2F6I2N16O4 — CID 161480870

About 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine

1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine (PubChem CID 161480870) has the molecular formula C46H38Cl2F6I2N16O4 and a molecular weight of 1317.62 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine
• PubChem CID: 161480870
• Molecular Formula: C46H38Cl2F6I2N16O4
• Molecular Weight: 1317.62 g/mol
• Exact Mass: 1316.06
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine
• SMILES: CCN.CCNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl.Cc1cc(I)cc2c(=O)oc(-c3cc(Cn4cc(C(F)(F)F)nn4)nn3-c3ncccc3Cl)nc12
• InChI: InChI=1S/C23H19ClF3IN8O2.C21H12ClF3IN7O2.C2H7N/c1-3-29-21(37)15-8-13(28)7-12(2)19(15)31-22(38)17-9-14(10-35-11-18(32-34-35)23(25,26)27)33-36(17)20-16(24)5-4-6-30-20;1-10-5-11(26)6-13-17(10)28-19(35-20(13)34)15-7-12(8-32-9-16(29-31-32)21(23,24)25)30-33(15)18-14(22)3-2-4-27-18;1-2-3/h4-9,11H,3,10H2,1-2H3,(H,29,37)(H,31,38);2-7,9H,8H2,1H3;2-3H2,1H3
• InChIKey: WEIJFSCBCWTSOV-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 250.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.62
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine (CID 161480870) is 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine is CCN.CCNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl.Cc1cc(I)cc2c(=O)oc(-c3cc(Cn4cc(C(F)(F)F)nn4)nn3-c3ncccc3Cl)nc12.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine?

The InChIKey is WEIJFSCBCWTSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3IN8O2.C21H12ClF3IN7O2.C2H7N/c1-3-29-21(37)15-8-13(28)7-12(2)19(15)31-22(38)17-9-14(10-35-11-18(32-34-35)23(25,26)27)33-36(17)20-16(24)5-4-6-30-20;1-10-5-11(26)6-13-17(10)28-19(35-20(13)34)15-7-12(8-32-9-16(29-31-32)21(23,24)25)30-33(15)18-14(22)3-2-4-27-18;1-2-3/h4-9,11H,3,10H2,1-2H3,(H,29,37)(H,31,38);2-7,9H,8H2,1H3;2-3H2,1H3.

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine?

1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine has a molecular weight of 1317.62 g/mol, XLogP of 9.12, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine is sourced from PubChem (CID 161480870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).