6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

C29H25ClF4N6O2 — CID 140507561

IUPAC6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)nn2C)c(F)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24ClFN6.C2HF3O2/c1-3-16-14-21(23(29)15-22(16)28)24(27-33-26(34-35(27)2)17-7-5-4-6-8-17)32-19-9-10-20-18(13-19)11-12-31-25(20)30;3-2(4,5)1(6)7/h4-15,24,32H,3H2,1-2H3,(H2,30,31);(H,6,7)
InChIKeyVSDJBBMIHPBSGV-UHFFFAOYSA-N
MW601.00 g/mol
LogP6.80
Rot. Bonds6

About 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid

6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 140507561) has the molecular formula C29H25ClF4N6O2 and a molecular weight of 601.00 g/mol. Its IUPAC name is 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID140507561
Molecular FormulaC29H25ClF4N6O2
Molecular Weight601.00 g/mol
Exact Mass600.17
IUPAC Name6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)nn2C)c(F)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H24ClFN6.C2HF3O2/c1-3-16-14-21(23(29)15-22(16)28)24(27-33-26(34-35(27)2)17-7-5-4-6-8-17)32-19-9-10-20-18(13-19)11-12-31-25(20)30;3-2(4,5)1(6)7/h4-15,24,32H,3H2,1-2H3,(H2,30,31);(H,6,7)
InChIKeyVSDJBBMIHPBSGV-UHFFFAOYSA-N
XLogP6.80
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.00
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid (CID 140507561) is 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is CCc1cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)nn2C)c(F)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is VSDJBBMIHPBSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6.C2HF3O2/c1-3-16-14-21(23(29)15-22(16)28)24(27-33-26(34-35(27)2)17-7-5-4-6-8-17)32-19-9-10-20-18(13-19)11-12-31-25(20)30;3-2(4,5)1(6)7/h4-15,24,32H,3H2,1-2H3,(H2,30,31);(H,6,7).
What are the key properties of 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid?
6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 601.00 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-chloro-5-ethyl-2-fluorophenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 140507561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).