[5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate

C27H29F3N6O3 — CID 165378681

IUPAC[5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate
SMILESC[C@H](Cc1nncn1C)c1cccc(N2C(=O)c3cc(N[C@H]4CCN(C)C4)cc(C(F)(F)F)c3C2OC=O)c1
InChIInChI=1S/C27H29F3N6O3/c1-16(9-23-33-31-14-35(23)3)17-5-4-6-20(10-17)36-25(38)21-11-19(32-18-7-8-34(2)13-18)12-22(27(28,29)30)24(21)26(36)39-15-37/h4-6,10-12,14-16,18,26,32H,7-9,13H2,1-3H3/t16-,18+,26?/m1/s1
InChIKeyNCVQPYBXZBUOBY-CNLSPJIQSA-N
MW542.56 g/mol
LogP4.13
Rot. Bonds8

About [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate

[5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate (PubChem CID 165378681) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate.

Molecular Properties

Compound Name[5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate
PubChem CID165378681
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name[5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate
SMILESC[C@H](Cc1nncn1C)c1cccc(N2C(=O)c3cc(N[C@H]4CCN(C)C4)cc(C(F)(F)F)c3C2OC=O)c1
InChIInChI=1S/C27H29F3N6O3/c1-16(9-23-33-31-14-35(23)3)17-5-4-6-20(10-17)36-25(38)21-11-19(32-18-7-8-34(2)13-18)12-22(27(28,29)30)24(21)26(36)39-15-37/h4-6,10-12,14-16,18,26,32H,7-9,13H2,1-3H3/t16-,18+,26?/m1/s1
InChIKeyNCVQPYBXZBUOBY-CNLSPJIQSA-N
XLogP4.13
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate?
The IUPAC name of [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate (CID 165378681) is [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate.
What is the SMILES notation for [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate?
The canonical SMILES for [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate is C[C@H](Cc1nncn1C)c1cccc(N2C(=O)c3cc(N[C@H]4CCN(C)C4)cc(C(F)(F)F)c3C2OC=O)c1.
What is the InChIKey of [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate?
The InChIKey is NCVQPYBXZBUOBY-CNLSPJIQSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-16(9-23-33-31-14-35(23)3)17-5-4-6-20(10-17)36-25(38)21-11-19(32-18-7-8-34(2)13-18)12-22(27(28,29)30)24(21)26(36)39-15-37/h4-6,10-12,14-16,18,26,32H,7-9,13H2,1-3H3/t16-,18+,26?/m1/s1.
What are the key properties of [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate?
[5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate has a molecular weight of 542.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-1-yl] formate is sourced from PubChem (CID 165378681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).