tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H34Cl2FN5O4 — CID 90436380

IUPACtert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC/C(N)=C(\C=C(/C=N/O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H34Cl2FN5O4/c1-16(31)23(38-17(2)24-21(28)6-7-22(30)25(24)29)12-18(14-33-37)19-13-32-35(15-19)20-8-10-34(11-9-20)26(36)39-27(3,4)5/h6-7,12-15,17,20,37H,8-11,31H2,1-5H3/b18-12+,23-16-,33-14+/t17-/m1/s1
InChIKeyQMUBOGKMUFPAJL-SGOIEZBKSA-N
MW582.50 g/mol
LogP6.71
Rot. Bonds7

About tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90436380) has the molecular formula C27H34Cl2FN5O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID90436380
Molecular FormulaC27H34Cl2FN5O4
Molecular Weight582.50 g/mol
Exact Mass581.20
IUPAC Nametert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC/C(N)=C(\C=C(/C=N/O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H34Cl2FN5O4/c1-16(31)23(38-17(2)24-21(28)6-7-22(30)25(24)29)12-18(14-33-37)19-13-32-35(15-19)20-8-10-34(11-9-20)26(36)39-27(3,4)5/h6-7,12-15,17,20,37H,8-11,31H2,1-5H3/b18-12+,23-16-,33-14+/t17-/m1/s1
InChIKeyQMUBOGKMUFPAJL-SGOIEZBKSA-N
XLogP6.71
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 90436380) is tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is C/C(N)=C(\C=C(/C=N/O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)O[C@H](C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QMUBOGKMUFPAJL-SGOIEZBKSA-N. The full InChI is InChI=1S/C27H34Cl2FN5O4/c1-16(31)23(38-17(2)24-21(28)6-7-22(30)25(24)29)12-18(14-33-37)19-13-32-35(15-19)20-8-10-34(11-9-20)26(36)39-27(3,4)5/h6-7,12-15,17,20,37H,8-11,31H2,1-5H3/b18-12+,23-16-,33-14+/t17-/m1/s1.
What are the key properties of tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 582.50 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1E,2Z,4Z)-5-amino-4-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-hydroxyiminohexa-2,4-dien-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90436380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).