tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate

C28H33F3N4O3 — CID 24995001

IUPACtert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C28H33F3N4O3/c1-5-6-7-22-24(25(36)35-15-12-19(28(29,30)31)16-23(35)33-22)18-8-10-20(11-9-18)32-21-13-14-34(17-21)26(37)38-27(2,3)4/h8-12,15-16,21,32H,5-7,13-14,17H2,1-4H3/t21-/m1/s1
InChIKeySZNKIIZCGAVNQM-OAQYLSRUSA-N
MW530.59 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate (PubChem CID 24995001) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate
PubChem CID24995001
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Nametert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate
SMILESCCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C28H33F3N4O3/c1-5-6-7-22-24(25(36)35-15-12-19(28(29,30)31)16-23(35)33-22)18-8-10-20(11-9-18)32-21-13-14-34(17-21)26(37)38-27(2,3)4/h8-12,15-16,21,32H,5-7,13-14,17H2,1-4H3/t21-/m1/s1
InChIKeySZNKIIZCGAVNQM-OAQYLSRUSA-N
XLogP6.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate (CID 24995001) is tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate is CCCCc1nc2cc(C(F)(F)F)ccn2c(=O)c1-c1ccc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate?
The InChIKey is SZNKIIZCGAVNQM-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-5-6-7-22-24(25(36)35-15-12-19(28(29,30)31)16-23(35)33-22)18-8-10-20(11-9-18)32-21-13-14-34(17-21)26(37)38-27(2,3)4/h8-12,15-16,21,32H,5-7,13-14,17H2,1-4H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[2-butyl-4-oxo-8-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24995001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).