6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C33H39F4N7O — CID 178118636

IUPAC6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN(C)[C@@H]5CN([C@H]6CCNC6)C[C@H]5F)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C33H39F4N7O/c1-20-12-32(13-20,31-40-39-19-42(31)3)22-5-4-6-23(11-22)44-16-26-25(30(44)45)9-21(10-27(26)33(35,36)37)15-41(2)29-18-43(17-28(29)34)24-7-8-38-14-24/h4-6,9-11,19-20,24,28-29,38H,7-8,12-18H2,1-3H3/t20?,24-,28+,29+,32?/m0/s1
InChIKeyLSHOFBUBFWCKCG-QLMKBPLVSA-N
MW625.72 g/mol
LogP4.53
Rot. Bonds7

About 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118636) has the molecular formula C33H39F4N7O and a molecular weight of 625.72 g/mol. Its IUPAC name is 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118636
Molecular FormulaC33H39F4N7O
Molecular Weight625.72 g/mol
Exact Mass625.32
IUPAC Name6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN(C)[C@@H]5CN([C@H]6CCNC6)C[C@H]5F)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C33H39F4N7O/c1-20-12-32(13-20,31-40-39-19-42(31)3)22-5-4-6-23(11-22)44-16-26-25(30(44)45)9-21(10-27(26)33(35,36)37)15-41(2)29-18-43(17-28(29)34)24-7-8-38-14-24/h4-6,9-11,19-20,24,28-29,38H,7-8,12-18H2,1-3H3/t20?,24-,28+,29+,32?/m0/s1
InChIKeyLSHOFBUBFWCKCG-QLMKBPLVSA-N
XLogP4.53
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.72
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118636) is 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CC(c2cccc(N3Cc4c(cc(CN(C)[C@@H]5CN([C@H]6CCNC6)C[C@H]5F)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is LSHOFBUBFWCKCG-QLMKBPLVSA-N. The full InChI is InChI=1S/C33H39F4N7O/c1-20-12-32(13-20,31-40-39-19-42(31)3)22-5-4-6-23(11-22)44-16-26-25(30(44)45)9-21(10-27(26)33(35,36)37)15-41(2)29-18-43(17-28(29)34)24-7-8-38-14-24/h4-6,9-11,19-20,24,28-29,38H,7-8,12-18H2,1-3H3/t20?,24-,28+,29+,32?/m0/s1.
What are the key properties of 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 625.72 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(3R,4R)-4-fluoro-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-3-yl]-methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).