(6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide

C28H33FN4O3S — CID 169222652

About (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide

(6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 169222652) has the molecular formula C28H33FN4O3S and a molecular weight of 524.66 g/mol. Its IUPAC name is (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
• PubChem CID: 169222652
• Molecular Formula: C28H33FN4O3S
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.23
• IUPAC Name: (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
• SMILES: CC(C)(N)c1cccc(-c2nn(-c3ccc(F)cc3)c3c2CC[C@@H](C(=O)N[C@@]2(C)CCS(=O)(=O)C2)C3)c1
• InChI: InChI=1S/C28H33FN4O3S/c1-27(2,30)20-6-4-5-18(15-20)25-23-12-7-19(26(34)31-28(3)13-14-37(35,36)17-28)16-24(23)33(32-25)22-10-8-21(29)9-11-22/h4-6,8-11,15,19H,7,12-14,16-17,30H2,1-3H3,(H,31,34)/t19-,28+/m1/s1
• InChIKey: BMYKHETTYVRKEY-GDJIYFAZSA-N
• XLogP: 3.67
• TPSA: 107.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?

The IUPAC name of (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 169222652) is (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.

What is the SMILES notation for (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?

The canonical SMILES for (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)(N)c1cccc(-c2nn(-c3ccc(F)cc3)c3c2CC[C@@H](C(=O)N[C@@]2(C)CCS(=O)(=O)C2)C3)c1.

What is the InChIKey of (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?

The InChIKey is BMYKHETTYVRKEY-GDJIYFAZSA-N. The full InChI is InChI=1S/C28H33FN4O3S/c1-27(2,30)20-6-4-5-18(15-20)25-23-12-7-19(26(34)31-28(3)13-14-37(35,36)17-28)16-24(23)33(32-25)22-10-8-21(29)9-11-22/h4-6,8-11,15,19H,7,12-14,16-17,30H2,1-3H3,(H,31,34)/t19-,28+/m1/s1.

What are the key properties of (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?

(6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 524.66 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[3-(2-aminopropan-2-yl)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 169222652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).