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

C23H25F3N6O — CID 139350599

IUPAC2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)Nc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C23H25F3N6O/c1-13(2)28-19-9-15(14(3)8-21-30-27-12-31(21)4)10-20(29-19)32-11-17-16(22(32)33)6-5-7-18(17)23(24,25)26/h5-7,9-10,12-14H,8,11H2,1-4H3,(H,28,29)/t14-/m1/s1
InChIKeyJCEJFAGAEHSOAC-CQSZACIVSA-N
MW458.49 g/mol
LogP4.56
Rot. Bonds6

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

2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350599) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-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-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350599
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)Nc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C23H25F3N6O/c1-13(2)28-19-9-15(14(3)8-21-30-27-12-31(21)4)10-20(29-19)32-11-17-16(22(32)33)6-5-7-18(17)23(24,25)26/h5-7,9-10,12-14H,8,11H2,1-4H3,(H,28,29)/t14-/m1/s1
InChIKeyJCEJFAGAEHSOAC-CQSZACIVSA-N
XLogP4.56
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-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-(propan-2-ylamino)-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-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350599) is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-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-(propan-2-ylamino)-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-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)Nc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is JCEJFAGAEHSOAC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-13(2)28-19-9-15(14(3)8-21-30-27-12-31(21)4)10-20(29-19)32-11-17-16(22(32)33)6-5-7-18(17)23(24,25)26/h5-7,9-10,12-14H,8,11H2,1-4H3,(H,28,29)/t14-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 458.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).