tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate

C28H28ClFN6O2 — CID 142484110

IUPACtert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2n[nH]c(C)c2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)cnc2c1F
InChIInChI=1S/C28H28ClFN6O2/c1-15-6-7-20-22(16(2)33-34-20)21(15)23-19(29)12-18-25(24(23)30)32-14-17(13-31)26(18)35-8-10-36(11-9-35)27(37)38-28(3,4)5/h6-7,12,14H,8-11H2,1-5H3,(H,33,34)
InChIKeyVDMKRHKXWSWQCD-UHFFFAOYSA-N
MW535.02 g/mol
LogP6.12
Rot. Bonds2

About tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate (PubChem CID 142484110) has the molecular formula C28H28ClFN6O2 and a molecular weight of 535.02 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate
PubChem CID142484110
Molecular FormulaC28H28ClFN6O2
Molecular Weight535.02 g/mol
Exact Mass534.19
IUPAC Nametert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2n[nH]c(C)c2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)cnc2c1F
InChIInChI=1S/C28H28ClFN6O2/c1-15-6-7-20-22(16(2)33-34-20)21(15)23-19(29)12-18-25(24(23)30)32-14-17(13-31)26(18)35-8-10-36(11-9-35)27(37)38-28(3,4)5/h6-7,12,14H,8-11H2,1-5H3,(H,33,34)
InChIKeyVDMKRHKXWSWQCD-UHFFFAOYSA-N
XLogP6.12
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate (CID 142484110) is tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate is Cc1ccc2n[nH]c(C)c2c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)cnc2c1F.
What is the InChIKey of tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is VDMKRHKXWSWQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O2/c1-15-6-7-20-22(16(2)33-34-20)21(15)23-19(29)12-18-25(24(23)30)32-14-17(13-31)26(18)35-8-10-36(11-9-35)27(37)38-28(3,4)5/h6-7,12,14H,8-11H2,1-5H3,(H,33,34).
What are the key properties of tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 535.02 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-3-cyano-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142484110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).