tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

C24H27F4N5O4 — CID 139563910

IUPACtert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F4N5O4/c1-12-5-6-18(33(12)22(36)37-23(2,3)4)21(35)32-9-13-8-17(30-11-16(13)25)14-7-15(20(29)34)19(31-10-14)24(26,27)28/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,29,34)(H,32,35)
InChIKeyAUKWIIQWSXQPTP-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 139563910) has the molecular formula C24H27F4N5O4 and a molecular weight of 525.50 g/mol. Its IUPAC name is tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID139563910
Molecular FormulaC24H27F4N5O4
Molecular Weight525.50 g/mol
Exact Mass525.20
IUPAC Nametert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F4N5O4/c1-12-5-6-18(33(12)22(36)37-23(2,3)4)21(35)32-9-13-8-17(30-11-16(13)25)14-7-15(20(29)34)19(31-10-14)24(26,27)28/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,29,34)(H,32,35)
InChIKeyAUKWIIQWSXQPTP-UHFFFAOYSA-N
XLogP3.80
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 139563910) is tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is AUKWIIQWSXQPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5O4/c1-12-5-6-18(33(12)22(36)37-23(2,3)4)21(35)32-9-13-8-17(30-11-16(13)25)14-7-15(20(29)34)19(31-10-14)24(26,27)28/h7-8,10-12,18H,5-6,9H2,1-4H3,(H2,29,34)(H,32,35).
What are the key properties of tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 525.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139563910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).