N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide

C31H33FN4O4 — CID 155317829

About N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide

N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (PubChem CID 155317829) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
• PubChem CID: 155317829
• Molecular Formula: C31H33FN4O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.25
• IUPAC Name: N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)NCC(C)(O)CO)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C31H33FN4O4/c1-30(2,18-40-4)28-27(19-5-7-20(8-6-19)29(38)33-16-31(3,39)17-37)24-14-25-21(15-34-35-25)13-26(24)36(28)23-11-9-22(32)10-12-23/h5-15,37,39H,16-18H2,1-4H3,(H,33,38)(H,34,35)
• InChIKey: BJGJVAQJRCCOCV-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 112.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?

The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (CID 155317829) is N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.

What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?

The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NCC(C)(O)CO)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?

The InChIKey is BJGJVAQJRCCOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-30(2,18-40-4)28-27(19-5-7-20(8-6-19)29(38)33-16-31(3,39)17-37)24-14-25-21(15-34-35-25)13-26(24)36(28)23-11-9-22(32)10-12-23/h5-15,37,39H,16-18H2,1-4H3,(H,33,38)(H,34,35).

What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?

N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide has a molecular weight of 544.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydroxy-2-methylpropyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is sourced from PubChem (CID 155317829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).