6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C₂₁H₂₁FN₆O₄ — CID 146564805

About 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 146564805) has the molecular formula C₂₁H₂₁FN₆O₄ and a molecular weight of 440.44 g/mol. Its IUPAC name is 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 146564805
• Molecular Formula: C₂₁H₂₁FN₆O₄
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.16
• IUPAC Name: 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CC(CO)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCN(C(=O)O)C3)n1
• InChI: InChI=1S/C21H21FN6O4/c1-12(10-29)28-11-23-26-19(28)17-3-2-4-18(24-17)25-20(30)15-7-14-9-27(21(31)32)6-5-13(14)8-16(15)22/h2-4,7-8,11-12,29H,5-6,9-10H2,1H3,(H,31,32)(H,24,25,30)
• InChIKey: OEHKXUYUMGWBAU-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 133.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 146564805) is 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(CO)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCN(C(=O)O)C3)n1.

What is the InChIKey of 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is OEHKXUYUMGWBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4/c1-12(10-29)28-11-23-26-19(28)17-3-2-4-18(24-17)25-20(30)15-7-14-9-27(21(31)32)6-5-13(14)8-16(15)22/h2-4,7-8,11-12,29H,5-6,9-10H2,1H3,(H,31,32)(H,24,25,30).

What are the key properties of 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 440.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 146564805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146564805 — identifiers, structure, computed properties (public domain)

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