(3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C28H28F4N6O4 — CID 170162449

About (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

(3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 170162449) has the molecular formula C28H28F4N6O4 and a molecular weight of 588.56 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 170162449
• Molecular Formula: C28H28F4N6O4
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.21
• IUPAC Name: (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1NC(=O)[C@@H]1CCN(C)C[C@H]1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27FN6O2.C2HF3O2/c1-32-10-9-17(20(27)14-32)26(34)30-22-11-18-21(12-23(22)35-3)28-15-29-25(18)19-13-33(2)31-24(19)16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8,11-13,15,17,20H,9-10,14H2,1-3H3,(H,30,34);(H,6,7)/t17-,20-;/m1./s1
• InChIKey: PQYYFTJKRYRMEP-OGPPPPIKSA-N
• XLogP: 4.57
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 170162449) is (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc2ncnc(-c3cn(C)nc3-c3ccccc3)c2cc1NC(=O)[C@@H]1CCN(C)C[C@H]1F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PQYYFTJKRYRMEP-OGPPPPIKSA-N. The full InChI is InChI=1S/C26H27FN6O2.C2HF3O2/c1-32-10-9-17(20(27)14-32)26(34)30-22-11-18-21(12-23(22)35-3)28-15-29-25(18)19-13-33(2)31-24(19)16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8,11-13,15,17,20H,9-10,14H2,1-3H3,(H,30,34);(H,6,7)/t17-,20-;/m1./s1.

What are the key properties of (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

(3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.56 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-fluoro-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170162449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).