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

C29H26FN3O3S — CID 66813032

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

N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide (PubChem CID 66813032) has the molecular formula C29H26FN3O3S and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide
• PubChem CID: 66813032
• Molecular Formula: C29H26FN3O3S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.17
• IUPAC Name: N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide
• SMILES: COc1cccc([C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)c2ccc(C)s2)c1
• InChI: InChI=1S/C29H26FN3O3S/c1-18-7-14-27(37-18)29(34)32-19(2)28(20-5-4-6-24(15-20)35-3)36-25-12-13-26-21(16-25)17-31-33(26)23-10-8-22(30)9-11-23/h4-17,19,28H,1-3H3,(H,32,34)/t19-,28+/m0/s1
• InChIKey: QHNOQXLEDJHUSC-HMILPKGGSA-N
• XLogP: 6.48
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide (CID 66813032) is N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide.

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

The canonical SMILES for N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide is COc1cccc([C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)c2ccc(C)s2)c1.

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

The InChIKey is QHNOQXLEDJHUSC-HMILPKGGSA-N. The full InChI is InChI=1S/C29H26FN3O3S/c1-18-7-14-27(37-18)29(34)32-19(2)28(20-5-4-6-24(15-20)35-3)36-25-12-13-26-21(16-25)17-31-33(26)23-10-8-22(30)9-11-23/h4-17,19,28H,1-3H3,(H,32,34)/t19-,28+/m0/s1.

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

N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 66813032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).