3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C30H43ClF3N7O5 — CID 58830274

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 58830274) has the molecular formula C30H43ClF3N7O5 and a molecular weight of 674.17 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• PubChem CID: 58830274
• Molecular Formula: C30H43ClF3N7O5
• Molecular Weight: 674.17 g/mol
• Exact Mass: 673.30
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2OCCCCO)CC1
• InChI: InChI=1S/C30H43ClF3N7O5/c1-2-21-19-40(28-26(31)37-25(27(35)38-28)29(44)36-9-15-43)12-13-41(21)22-7-10-39(11-8-22)18-20-5-6-23(46-30(32,33)34)17-24(20)45-16-4-3-14-42/h5-6,17,21-22,42-43H,2-4,7-16,18-19H2,1H3,(H2,35,38)(H,36,44)/t21-/m0/s1
• InChIKey: KSCYLIXWRYBVNX-NRFANRHFSA-N
• XLogP: 3.05
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.17
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 58830274) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2OCCCCO)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The InChIKey is KSCYLIXWRYBVNX-NRFANRHFSA-N. The full InChI is InChI=1S/C30H43ClF3N7O5/c1-2-21-19-40(28-26(31)37-25(27(35)38-28)29(44)36-9-15-43)12-13-41(21)22-7-10-39(11-8-22)18-20-5-6-23(46-30(32,33)34)17-24(20)45-16-4-3-14-42/h5-6,17,21-22,42-43H,2-4,7-16,18-19H2,1H3,(H2,35,38)(H,36,44)/t21-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 674.17 g/mol, XLogP of 3.05, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(4-hydroxybutoxy)-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 58830274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).