(2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid

C24H22ClF4N5O3 — CID 127024705

About (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid

(2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 127024705) has the molecular formula C24H22ClF4N5O3 and a molecular weight of 539.92 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127024705
• Molecular Formula: C24H22ClF4N5O3
• Molecular Weight: 539.92 g/mol
• Exact Mass: 539.13
• IUPAC Name: (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc(F)ccc1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
• InChI: InChI=1S/C22H21ClFN5O.C2HF3O2/c23-17-4-1-14(24)11-16(17)20(30)13-6-9-29(10-7-13)22-21(26-15-2-3-15)27-18-5-8-25-12-19(18)28-22;3-2(4,5)1(6)7/h1,4-5,8,11-13,15H,2-3,6-7,9-10H2,(H,26,27);(H,6,7)
• InChIKey: FJFCNCSCTAFZSS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.92
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 127024705) is (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(F)ccc1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1.

What is the InChIKey of (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is FJFCNCSCTAFZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O.C2HF3O2/c23-17-4-1-14(24)11-16(17)20(30)13-6-9-29(10-7-13)22-21(26-15-2-3-15)27-18-5-8-25-12-19(18)28-22;3-2(4,5)1(6)7/h1,4-5,8,11-13,15H,2-3,6-7,9-10H2,(H,26,27);(H,6,7).

What are the key properties of (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?

(2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 539.92 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).