[1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C31H34ClF4N5O3 — CID 131734002

About [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

[1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 131734002) has the molecular formula C31H34ClF4N5O3 and a molecular weight of 636.09 g/mol. Its IUPAC name is [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 131734002
• Molecular Formula: C31H34ClF4N5O3
• Molecular Weight: 636.09 g/mol
• Exact Mass: 635.23
• IUPAC Name: [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33ClFN5O.C2HF3O2/c1-19(2)32-28-29(34-25-12-13-35(18-26(25)33-28)17-20-6-4-3-5-7-20)36-14-10-21(11-15-36)27(37)23-16-22(30)8-9-24(23)31;3-2(4,5)1(6)7/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H,32,33);(H,6,7)
• InChIKey: SLOKHMUOCCCFEG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.09
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 131734002) is [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is SLOKHMUOCCCFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O.C2HF3O2/c1-19(2)32-28-29(34-25-12-13-35(18-26(25)33-28)17-20-6-4-3-5-7-20)36-14-10-21(11-15-36)27(37)23-16-22(30)8-9-24(23)31;3-2(4,5)1(6)7/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H,32,33);(H,6,7).

What are the key properties of [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?

[1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 636.09 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-benzyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]-(5-chloro-2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131734002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).