tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

C25H29BrF3N5O3 — CID 139563862

IUPACtert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29BrF3N5O3/c1-13-5-8-18(34(13)23(36)37-24(2,3)4)21(35)30-12-16-9-17(19(26)20(33-16)14-6-7-14)15-10-31-22(32-11-15)25(27,28)29/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,30,35)
InChIKeyQOHITPVQVBFRPC-UHFFFAOYSA-N
MW584.44 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 139563862) has the molecular formula C25H29BrF3N5O3 and a molecular weight of 584.44 g/mol. Its IUPAC name is tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID139563862
Molecular FormulaC25H29BrF3N5O3
Molecular Weight584.44 g/mol
Exact Mass583.14
IUPAC Nametert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29BrF3N5O3/c1-13-5-8-18(34(13)23(36)37-24(2,3)4)21(35)30-12-16-9-17(19(26)20(33-16)14-6-7-14)15-10-31-22(32-11-15)25(27,28)29/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,30,35)
InChIKeyQOHITPVQVBFRPC-UHFFFAOYSA-N
XLogP5.60
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 139563862) is tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is QOHITPVQVBFRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrF3N5O3/c1-13-5-8-18(34(13)23(36)37-24(2,3)4)21(35)30-12-16-9-17(19(26)20(33-16)14-6-7-14)15-10-31-22(32-11-15)25(27,28)29/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,30,35).
What are the key properties of tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 584.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139563862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).