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

C28H29F3N4O3 — CID 139360921

IUPAC6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1cn[nH]c1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4C[C@@H](O)C[C@H]4C)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C28H29F3N4O3/c1-15(7-25-16(2)12-32-33-25)18-5-4-6-20(9-18)35-14-23-22(27(35)38)10-19(11-24(23)28(29,30)31)26(37)34-13-21(36)8-17(34)3/h4-6,9-12,15,17,21,36H,7-8,13-14H2,1-3H3,(H,32,33)/t15-,17-,21+/m1/s1
InChIKeyMPJQRIJQLAKNSM-CEQIKUNHSA-N
MW526.56 g/mol
LogP4.84
Rot. Bonds5

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

6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360921) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360921
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1cn[nH]c1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4C[C@@H](O)C[C@H]4C)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C28H29F3N4O3/c1-15(7-25-16(2)12-32-33-25)18-5-4-6-20(9-18)35-14-23-22(27(35)38)10-19(11-24(23)28(29,30)31)26(37)34-13-21(36)8-17(34)3/h4-6,9-12,15,17,21,36H,7-8,13-14H2,1-3H3,(H,32,33)/t15-,17-,21+/m1/s1
InChIKeyMPJQRIJQLAKNSM-CEQIKUNHSA-N
XLogP4.84
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360921) is 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1cn[nH]c1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4C[C@@H](O)C[C@H]4C)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is MPJQRIJQLAKNSM-CEQIKUNHSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-15(7-25-16(2)12-32-33-25)18-5-4-6-20(9-18)35-14-23-22(27(35)38)10-19(11-24(23)28(29,30)31)26(37)34-13-21(36)8-17(34)3/h4-6,9-12,15,17,21,36H,7-8,13-14H2,1-3H3,(H,32,33)/t15-,17-,21+/m1/s1.
What are the key properties of 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 526.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).