7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

C24H22ClF6N5O2 — CID 127024110

About 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024110) has the molecular formula C24H22ClF6N5O2 and a molecular weight of 561.91 g/mol. Its IUPAC name is 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 127024110
• Molecular Formula: C24H22ClF6N5O2
• Molecular Weight: 561.91 g/mol
• Exact Mass: 561.14
• IUPAC Name: 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Fc1ccc([C@@H](F)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H21ClF3N5.C2HF3O2/c23-19-10-17-18(11-27-19)30-22(21(29-17)28-14-2-3-14)31-7-5-12(6-8-31)20(26)15-4-1-13(24)9-16(15)25;3-2(4,5)1(6)7/h1,4,9-12,14,20H,2-3,5-8H2,(H,28,29);(H,6,7)/t20-;/m0./s1
• InChIKey: VGLKUGVMUJBZJX-BDQAORGHSA-N
• XLogP: 6.09
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.91
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid (CID 127024110) is 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid is Fc1ccc([C@@H](F)C2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is VGLKUGVMUJBZJX-BDQAORGHSA-N. The full InChI is InChI=1S/C22H21ClF3N5.C2HF3O2/c23-19-10-17-18(11-27-19)30-22(21(29-17)28-14-2-3-14)31-7-5-12(6-8-31)20(26)15-4-1-13(24)9-16(15)25;3-2(4,5)1(6)7/h1,4,9-12,14,20H,2-3,5-8H2,(H,28,29);(H,6,7)/t20-;/m0./s1.

What are the key properties of 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?

7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 561.91 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).