tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate

C25H30BrClFN5O4 — CID 156838698

IUPACtert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc2c(F)c(Br)c(Cl)cc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C25H30BrClFN5O4/c1-25(2,3)37-24(34)33-8-6-32(7-9-33)22-14-10-16(27)19(26)20(28)21(14)30-23(15(22)11-29)36-18-13-31(4)12-17(18)35-5/h10,17-18H,6-9,12-13H2,1-5H3/t17-,18-/m1/s1
InChIKeyRRMJMOPAWRZKBP-QZTJIDSGSA-N
MW598.90 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate (PubChem CID 156838698) has the molecular formula C25H30BrClFN5O4 and a molecular weight of 598.90 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
PubChem CID156838698
Molecular FormulaC25H30BrClFN5O4
Molecular Weight598.90 g/mol
Exact Mass597.12
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc2c(F)c(Br)c(Cl)cc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C25H30BrClFN5O4/c1-25(2,3)37-24(34)33-8-6-32(7-9-33)22-14-10-16(27)19(26)20(28)21(14)30-23(15(22)11-29)36-18-13-31(4)12-17(18)35-5/h10,17-18H,6-9,12-13H2,1-5H3/t17-,18-/m1/s1
InChIKeyRRMJMOPAWRZKBP-QZTJIDSGSA-N
XLogP4.43
TPSA91.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.90
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate (CID 156838698) is tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate is CO[C@@H]1CN(C)C[C@H]1Oc1nc2c(F)c(Br)c(Cl)cc2c(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is RRMJMOPAWRZKBP-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H30BrClFN5O4/c1-25(2,3)37-24(34)33-8-6-32(7-9-33)22-14-10-16(27)19(26)20(28)21(14)30-23(15(22)11-29)36-18-13-31(4)12-17(18)35-5/h10,17-18H,6-9,12-13H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 598.90 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-3-cyano-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156838698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).