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

C26H29F3N6O — CID 139349992

IUPAC6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(N(C)[C@H]4CCNC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C26H29F3N6O/c1-16(9-24-32-31-15-33(24)2)17-5-4-6-18(10-17)35-14-22-21(25(35)36)11-20(12-23(22)26(27,28)29)34(3)19-7-8-30-13-19/h4-6,10-12,15-16,19,30H,7-9,13-14H2,1-3H3/t16-,19+/m1/s1
InChIKeyZKWCHSWMFMQGDV-APWZRJJASA-N
MW498.55 g/mol
LogP4.14
Rot. Bonds6

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

6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349992) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is 6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-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-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349992
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(N(C)[C@H]4CCNC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C26H29F3N6O/c1-16(9-24-32-31-15-33(24)2)17-5-4-6-18(10-17)35-14-22-21(25(35)36)11-20(12-23(22)26(27,28)29)34(3)19-7-8-30-13-19/h4-6,10-12,15-16,19,30H,7-9,13-14H2,1-3H3/t16-,19+/m1/s1
InChIKeyZKWCHSWMFMQGDV-APWZRJJASA-N
XLogP4.14
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-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-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349992) is 6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-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-[methyl-[(3S)-pyrrolidin-3-yl]amino]-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-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(N(C)[C@H]4CCNC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-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 ZKWCHSWMFMQGDV-APWZRJJASA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-16(9-24-32-31-15-33(24)2)17-5-4-6-18(10-17)35-14-22-21(25(35)36)11-20(12-23(22)26(27,28)29)34(3)19-7-8-30-13-19/h4-6,10-12,15-16,19,30H,7-9,13-14H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of 6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-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 498.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(3S)-pyrrolidin-3-yl]amino]-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 139349992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).