2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C27H28ClFN4O4 — CID 156738576

About 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 156738576) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 156738576
• Molecular Formula: C27H28ClFN4O4
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: COc1cc(-c2nn3cc(C(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)c(C(C)C)c3c(=O)[nH]2)ccc1Cl
• InChI: InChI=1S/C27H28ClFN4O4/c1-14(2)21-18(25(34)30-23(27(3,4)36)15-6-9-17(29)10-7-15)13-33-22(21)26(35)31-24(32-33)16-8-11-19(28)20(12-16)37-5/h6-14,23,36H,1-5H3,(H,30,34)(H,31,32,35)/t23-/m0/s1
• InChIKey: KJHZGUQFIVKIDD-QHCPKHFHSA-N
• XLogP: 4.86
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 156738576) is 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COc1cc(-c2nn3cc(C(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)c(C(C)C)c3c(=O)[nH]2)ccc1Cl.

What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is KJHZGUQFIVKIDD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c1-14(2)21-18(25(34)30-23(27(3,4)36)15-6-9-17(29)10-7-15)13-33-22(21)26(35)31-24(32-33)16-8-11-19(28)20(12-16)37-5/h6-14,23,36H,1-5H3,(H,30,34)(H,31,32,35)/t23-/m0/s1.

What are the key properties of 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 156738576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).