(4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid

C24H21ClF5N5O3 — CID 127024775

About (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid

(4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 127024775) has the molecular formula C24H21ClF5N5O3 and a molecular weight of 557.91 g/mol. Its IUPAC name is (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127024775
• Molecular Formula: C24H21ClF5N5O3
• Molecular Weight: 557.91 g/mol
• Exact Mass: 557.13
• IUPAC Name: (4-chloro-2,6-difluorophenyl)-[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(c1c(F)cc(Cl)cc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
• InChI: InChI=1S/C22H20ClF2N5O.C2HF3O2/c23-13-9-15(24)19(16(25)10-13)20(31)12-4-7-30(8-5-12)22-21(27-14-1-2-14)28-17-3-6-26-11-18(17)29-22;3-2(4,5)1(6)7/h3,6,9-12,14H,1-2,4-5,7-8H2,(H,27,28);(H,6,7)
• InChIKey: LMMFBEJAJNMTDY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.91
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 127024775) is (4-chloro-2,6-difluorophenyl)-[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 (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-chloro-2,6-difluorophenyl)-[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(c1c(F)cc(Cl)cc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1.

What is the InChIKey of (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is LMMFBEJAJNMTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O.C2HF3O2/c23-13-9-15(24)19(16(25)10-13)20(31)12-4-7-30(8-5-12)22-21(27-14-1-2-14)28-17-3-6-26-11-18(17)29-22;3-2(4,5)1(6)7/h3,6,9-12,14H,1-2,4-5,7-8H2,(H,27,28);(H,6,7).

What are the key properties of (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?

(4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 557.91 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).