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

IUPAC3-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
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2OCCCCO)CC1
InChIInChI=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
InChIKeyKSCYLIXWRYBVNX-NRFANRHFSA-N
MW674.17 g/mol
LogP3.05
Rot. Bonds14

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 Name3-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 CID58830274
Molecular FormulaC30H43ClF3N7O5
Molecular Weight674.17 g/mol
Exact Mass673.30
IUPAC Name3-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
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2OCCCCO)CC1
InChIInChI=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
InChIKeyKSCYLIXWRYBVNX-NRFANRHFSA-N
XLogP3.05
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.17
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).