6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid

C22H20F5N7O4 — CID 174211990

About 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid

6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 174211990) has the molecular formula C22H20F5N7O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 174211990
• Molecular Formula: C22H20F5N7O4
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.15
• IUPAC Name: 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(-c2cncc(-n3nnn(CC(CN)=C(F)F)c3=O)c2)cc2c1NC(=O)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H19F2N7O2.C2HF3O2/c1-11-4-13(5-12-2-3-17(30)25-18(11)12)14-6-16(9-24-8-14)29-20(31)28(26-27-29)10-15(7-23)19(21)22;3-2(4,5)1(6)7/h4-6,8-9H,2-3,7,10,23H2,1H3,(H,25,30);(H,6,7)
• InChIKey: MGQAJUJTJPFKQC-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 158.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (CID 174211990) is 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(-c2cncc(-n3nnn(CC(CN)=C(F)F)c3=O)c2)cc2c1NC(=O)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is MGQAJUJTJPFKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O2.C2HF3O2/c1-11-4-13(5-12-2-3-17(30)25-18(11)12)14-6-16(9-24-8-14)29-20(31)28(26-27-29)10-15(7-23)19(21)22;3-2(4,5)1(6)7/h4-6,8-9H,2-3,7,10,23H2,1H3,(H,25,30);(H,6,7).

What are the key properties of 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?

6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 541.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-3-pyridinyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174211990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).