tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

C25H25FN4O2 — CID 66715067

IUPACtert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccnc3c(C#N)cccc23)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H25FN4O2/c1-25(2,3)32-24(31)30-14-20(16-7-9-18(26)10-8-16)22(15-30)29-21-11-12-28-23-17(13-27)5-4-6-19(21)23/h4-12,20,22H,14-15H2,1-3H3,(H,28,29)
InChIKeyINUWXQRQQHYYHC-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 66715067) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID66715067
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Nametert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccnc3c(C#N)cccc23)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H25FN4O2/c1-25(2,3)32-24(31)30-14-20(16-7-9-18(26)10-8-16)22(15-30)29-21-11-12-28-23-17(13-27)5-4-6-19(21)23/h4-12,20,22H,14-15H2,1-3H3,(H,28,29)
InChIKeyINUWXQRQQHYYHC-UHFFFAOYSA-N
XLogP5.06
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 66715067) is tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccnc3c(C#N)cccc23)C(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is INUWXQRQQHYYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-25(2,3)32-24(31)30-14-20(16-7-9-18(26)10-8-16)22(15-30)29-21-11-12-28-23-17(13-27)5-4-6-19(21)23/h4-12,20,22H,14-15H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(8-cyanoquinolin-4-yl)amino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66715067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).