2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

C21H17F5N6O4 — CID 154928582

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ccc3ocnc3c2)cnc1-n1cnn(CC(CN)=C(F)F)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F2N6O2.C2HF3O2/c1-11-4-13(12-2-3-16-15(5-12)24-10-29-16)7-23-18(11)26-9-25-27(19(26)28)8-14(6-22)17(20)21;3-2(4,5)1(6)7/h2-5,7,9-10H,6,8,22H2,1H3;(H,6,7)
InChIKeyPVOSPIPIOAJQFN-UHFFFAOYSA-N
MW512.40 g/mol
LogP3.29
Rot. Bonds5

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154928582) has the molecular formula C21H17F5N6O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID154928582
Molecular FormulaC21H17F5N6O4
Molecular Weight512.40 g/mol
Exact Mass512.12
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ccc3ocnc3c2)cnc1-n1cnn(CC(CN)=C(F)F)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F2N6O2.C2HF3O2/c1-11-4-13(12-2-3-16-15(5-12)24-10-29-16)7-23-18(11)26-9-25-27(19(26)28)8-14(6-22)17(20)21;3-2(4,5)1(6)7/h2-5,7,9-10H,6,8,22H2,1H3;(H,6,7)
InChIKeyPVOSPIPIOAJQFN-UHFFFAOYSA-N
XLogP3.29
TPSA142.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 154928582) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is Cc1cc(-c2ccc3ocnc3c2)cnc1-n1cnn(CC(CN)=C(F)F)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PVOSPIPIOAJQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O2.C2HF3O2/c1-11-4-13(12-2-3-16-15(5-12)24-10-29-16)7-23-18(11)26-9-25-27(19(26)28)8-14(6-22)17(20)21;3-2(4,5)1(6)7/h2-5,7,9-10H,6,8,22H2,1H3;(H,6,7).
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 512.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).