6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one

C27H24F6N4O3 — CID 139350673

About 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one

6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 139350673) has the molecular formula C27H24F6N4O3 and a molecular weight of 566.50 g/mol. Its IUPAC name is 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one
• PubChem CID: 139350673
• Molecular Formula: C27H24F6N4O3
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.18
• IUPAC Name: 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one
• SMILES: C[C@H](Cc1[nH]ncc1C(F)(F)F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C27H24F6N4O3/c1-14(7-23-22(11-34-35-23)27(31,32)33)15-3-2-4-17(8-15)37-13-20-19(25(37)40)9-16(10-21(20)26(28,29)30)24(39)36-6-5-18(38)12-36/h2-4,8-11,14,18,38H,5-7,12-13H2,1H3,(H,34,35)/t14-,18+/m1/s1
• InChIKey: KEZSIJHAFBVWSP-KDOFPFPSSA-N
• XLogP: 5.16
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one?

The IUPAC name of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one (CID 139350673) is 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one is C[C@H](Cc1[nH]ncc1C(F)(F)F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one?

The InChIKey is KEZSIJHAFBVWSP-KDOFPFPSSA-N. The full InChI is InChI=1S/C27H24F6N4O3/c1-14(7-23-22(11-34-35-23)27(31,32)33)15-3-2-4-17(8-15)37-13-20-19(25(37)40)9-16(10-21(20)26(28,29)30)24(39)36-6-5-18(38)12-36/h2-4,8-11,14,18,38H,5-7,12-13H2,1H3,(H,34,35)/t14-,18+/m1/s1.

What are the key properties of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one?

6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 566.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-(trifluoromethyl)-2-[3-[(2R)-1-[4-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 139350673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).