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

C42H29Cl2F6I2N9O4 — CID 157307350

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

1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one (PubChem CID 157307350) has the molecular formula C42H29Cl2F6I2N9O4 and a molecular weight of 1162.45 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one
• PubChem CID: 157307350
• Molecular Formula: C42H29Cl2F6I2N9O4
• Molecular Weight: 1162.45 g/mol
• Exact Mass: 1160.97
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one
• SMILES: Cc1cc(I)cc(C(=O)NC2(C3CC3)CC2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(I)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12
• InChI: InChI=1S/C24H20ClF3IN5O2.C18H9ClF3IN4O2/c1-12-9-14(29)10-15(21(35)32-23(6-7-23)13-4-5-13)19(12)31-22(36)17-11-18(24(26,27)28)33-34(17)20-16(25)3-2-8-30-20;1-8-5-9(23)6-10-14(8)25-16(29-17(10)28)12-7-13(18(20,21)22)26-27(12)15-11(19)3-2-4-24-15/h2-3,8-11,13H,4-7H2,1H3,(H,31,36)(H,32,35);2-7H,1H3
• InChIKey: BCQFTSKGNKRAAB-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 162.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.45
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one (CID 157307350) is 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one is Cc1cc(I)cc(C(=O)NC2(C3CC3)CC2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.Cc1cc(I)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3-c3ncccc3Cl)nc12.

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

The InChIKey is BCQFTSKGNKRAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3IN5O2.C18H9ClF3IN4O2/c1-12-9-14(29)10-15(21(35)32-23(6-7-23)13-4-5-13)19(12)31-22(36)17-11-18(24(26,27)28)33-34(17)20-16(25)3-2-8-30-20;1-8-5-9(23)6-10-14(8)25-16(29-17(10)28)12-7-13(18(20,21)22)26-27(12)15-11(19)3-2-4-24-15/h2-3,8-11,13H,4-7H2,1H3,(H,31,36)(H,32,35);2-7H,1H3.

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

1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 1162.45 g/mol, XLogP of 10.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2-[(1-cyclopropylcyclopropyl)carbamoyl]-4-iodo-6-methylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 157307350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).