(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid

C30H35F2N4O4+ — CID 68844504

IUPAC(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)cc2F)CC[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C30H34F2N4O4/c1-20-18-35(14-15-36(20,29(38)39)30(2,3)4)19-22-6-10-24(16-26(22)32)34(5)28(37)21-7-13-27(33-17-21)40-25-11-8-23(31)9-12-25/h6-13,16-17,20H,14-15,18-19H2,1-5H3/p+1/t20-,36?/m0/s1
InChIKeyJCIWIZAASFZYCF-PIPNLDLUSA-O
MW553.63 g/mol
LogP5.93
Rot. Bonds6

About (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid

(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid (PubChem CID 68844504) has the molecular formula C30H35F2N4O4+ and a molecular weight of 553.63 g/mol. Its IUPAC name is (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
PubChem CID68844504
Molecular FormulaC30H35F2N4O4+
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC Name(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)cc2F)CC[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C30H34F2N4O4/c1-20-18-35(14-15-36(20,29(38)39)30(2,3)4)19-22-6-10-24(16-26(22)32)34(5)28(37)21-7-13-27(33-17-21)40-25-11-8-23(31)9-12-25/h6-13,16-17,20H,14-15,18-19H2,1-5H3/p+1/t20-,36?/m0/s1
InChIKeyJCIWIZAASFZYCF-PIPNLDLUSA-O
XLogP5.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?
The IUPAC name of (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid (CID 68844504) is (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?
The canonical SMILES for (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)cc2F)CC[N+]1(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?
The InChIKey is JCIWIZAASFZYCF-PIPNLDLUSA-O. The full InChI is InChI=1S/C30H34F2N4O4/c1-20-18-35(14-15-36(20,29(38)39)30(2,3)4)19-22-6-10-24(16-26(22)32)34(5)28(37)21-7-13-27(33-17-21)40-25-11-8-23(31)9-12-25/h6-13,16-17,20H,14-15,18-19H2,1-5H3/p+1/t20-,36?/m0/s1.
What are the key properties of (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?
(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid has a molecular weight of 553.63 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68844504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).