N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide

C29H27FN4O3 — CID 59339897

About N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 59339897) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 59339897
• Molecular Formula: C29H27FN4O3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide
• SMILES: COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)c2cccn2C)c1
• InChI: InChI=1S/C29H27FN4O3/c1-19(32-29(35)27-8-5-15-33(27)2)28(20-6-4-7-24(16-20)36-3)37-25-13-14-26-21(17-25)18-31-34(26)23-11-9-22(30)10-12-23/h4-19,28H,1-3H3,(H,32,35)/t19-,28-/m0/s1
• InChIKey: TYEWXSHTCMMJFN-VKGTZQKMSA-N
• XLogP: 5.45
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide (CID 59339897) is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide is COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)c2cccn2C)c1.

What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide?

The InChIKey is TYEWXSHTCMMJFN-VKGTZQKMSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-19(32-29(35)27-8-5-15-33(27)2)28(20-6-4-7-24(16-20)36-3)37-25-13-14-26-21(17-25)18-31-34(26)23-11-9-22(30)10-12-23/h4-19,28H,1-3H3,(H,32,35)/t19-,28-/m0/s1.

What are the key properties of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide?

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 59339897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).