6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C27H29F4N5O — CID 139350002

IUPAC6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O)N1CC[C@H](F)C1
InChIInChI=1S/C27H29F4N5O/c1-16(9-25-33-32-15-34(25)3)18-5-4-6-21(10-18)36-14-23-22(26(36)37)11-19(12-24(23)27(29,30)31)17(2)35-8-7-20(28)13-35/h4-6,10-12,15-17,20H,7-9,13-14H2,1-3H3/t16-,17?,20+/m1/s1
InChIKeyNXWFOFGFIDGMDO-ZYLKAMJESA-N
MW515.56 g/mol
LogP5.45
Rot. Bonds6

About 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350002) has the molecular formula C27H29F4N5O and a molecular weight of 515.56 g/mol. Its IUPAC name is 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350002
Molecular FormulaC27H29F4N5O
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O)N1CC[C@H](F)C1
InChIInChI=1S/C27H29F4N5O/c1-16(9-25-33-32-15-34(25)3)18-5-4-6-21(10-18)36-14-23-22(26(36)37)11-19(12-24(23)27(29,30)31)17(2)35-8-7-20(28)13-35/h4-6,10-12,15-17,20H,7-9,13-14H2,1-3H3/t16-,17?,20+/m1/s1
InChIKeyNXWFOFGFIDGMDO-ZYLKAMJESA-N
XLogP5.45
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350002) is 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O)N1CC[C@H](F)C1.
What is the InChIKey of 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is NXWFOFGFIDGMDO-ZYLKAMJESA-N. The full InChI is InChI=1S/C27H29F4N5O/c1-16(9-25-33-32-15-34(25)3)18-5-4-6-21(10-18)36-14-23-22(26(36)37)11-19(12-24(23)27(29,30)31)17(2)35-8-7-20(28)13-35/h4-6,10-12,15-17,20H,7-9,13-14H2,1-3H3/t16-,17?,20+/m1/s1.
What are the key properties of 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 515.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).