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

C24H25F3N6O2 — CID 139360687

IUPAC2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(N[C@H]2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H25F3N6O2/c1-14(8-22-31-28-13-32(22)2)15-9-20(29-16-6-7-35-12-16)30-21(10-15)33-11-18-17(23(33)34)4-3-5-19(18)24(25,26)27/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,29,30)/t14-,16+/m1/s1
InChIKeyVHCBSGGZZKSWKX-ZBFHGGJFSA-N
MW486.50 g/mol
LogP3.94
Rot. Bonds6

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

2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360687) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360687
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(N[C@H]2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C24H25F3N6O2/c1-14(8-22-31-28-13-32(22)2)15-9-20(29-16-6-7-35-12-16)30-21(10-15)33-11-18-17(23(33)34)4-3-5-19(18)24(25,26)27/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,29,30)/t14-,16+/m1/s1
InChIKeyVHCBSGGZZKSWKX-ZBFHGGJFSA-N
XLogP3.94
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360687) is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(N[C@H]2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is VHCBSGGZZKSWKX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-14(8-22-31-28-13-32(22)2)15-9-20(29-16-6-7-35-12-16)30-21(10-15)33-11-18-17(23(33)34)4-3-5-19(18)24(25,26)27/h3-5,9-10,13-14,16H,6-8,11-12H2,1-2H3,(H,29,30)/t14-,16+/m1/s1.
What are the key properties of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 486.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).