tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H27Cl2FN6O2 — CID 67459191

IUPACtert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(/N=C\c5c(Cl)ccc(F)c5Cl)c4c3)cn2)CC1
InChIInChI=1S/C27H27Cl2FN6O2/c1-27(2,3)38-26(37)34-9-6-19(7-10-34)36-16-18(14-32-36)17-12-24-23(31-13-17)8-11-35(24)33-15-20-21(28)4-5-22(30)25(20)29/h4-5,8,11-16,19H,6-7,9-10H2,1-3H3/b33-15-
InChIKeyGDKUAQQXGYUPJI-UHIZKJEFSA-N
MW557.46 g/mol
LogP6.80
Rot. Bonds4

About tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67459191) has the molecular formula C27H27Cl2FN6O2 and a molecular weight of 557.46 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67459191
Molecular FormulaC27H27Cl2FN6O2
Molecular Weight557.46 g/mol
Exact Mass556.16
IUPAC Nametert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(/N=C\c5c(Cl)ccc(F)c5Cl)c4c3)cn2)CC1
InChIInChI=1S/C27H27Cl2FN6O2/c1-27(2,3)38-26(37)34-9-6-19(7-10-34)36-16-18(14-32-36)17-12-24-23(31-13-17)8-11-35(24)33-15-20-21(28)4-5-22(30)25(20)29/h4-5,8,11-16,19H,6-7,9-10H2,1-3H3/b33-15-
InChIKeyGDKUAQQXGYUPJI-UHIZKJEFSA-N
XLogP6.80
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Butyl-[3-(2,4-dichloro-phenyl)-1,5-dimethyl-1H-pyrazolo[4,3-b]pyridin-7-yl]-pyridin-4-ylmethyl-amine
CID 9803991
Butyl-[3-(2,4-dichloro-phenyl)-1,5-dimethyl-1H-pyrazolo[4,3-b]pyridin-7-yl]-(2-pyridin-4-yl-ethyl)-amine
CID 44341855
Butyl-[3-(2,4-dichloro-phenyl)-1,5-dimethyl-1H-pyrazolo[4,3-b]pyridin-7-yl]-(2-pyridin-2-yl-ethyl)-amine
CID 44342015
US10377753, Example 240
CID 124176088
3-Chloro-6-(4-fluoro-3-methyl-phenyl)-1-(pyridazin-3-
CID 124176466
US11530210, Example 148
CID 155389263
US9580415, Example 10
CID 86269067
US9580415, Example 11
CID 86269068
US10023570, Example 325
CID 124200115
Tert-butyl 4-[6-(2-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264016
Tert-butyl 4-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264211
Tert-butyl 4-[6-(3-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67459191) is tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(/N=C\c5c(Cl)ccc(F)c5Cl)c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GDKUAQQXGYUPJI-UHIZKJEFSA-N. The full InChI is InChI=1S/C27H27Cl2FN6O2/c1-27(2,3)38-26(37)34-9-6-19(7-10-34)36-16-18(14-32-36)17-12-24-23(31-13-17)8-11-35(24)33-15-20-21(28)4-5-22(30)25(20)29/h4-5,8,11-16,19H,6-7,9-10H2,1-3H3/b33-15-.
What are the key properties of tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 557.46 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-[(Z)-(2,6-dichloro-3-fluorophenyl)methylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67459191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).