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

C25H29F4N5O3 — CID 139563958

IUPACtert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(C3CC3)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29F4N5O3/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)
InChIKeySXYRNKBKNGEVCQ-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.98
Rot. Bonds5

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

tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 139563958) has the molecular formula C25H29F4N5O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID139563958
Molecular FormulaC25H29F4N5O3
Molecular Weight523.53 g/mol
Exact Mass523.22
IUPAC Nametert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(F)c(C3CC3)n2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29F4N5O3/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)
InChIKeySXYRNKBKNGEVCQ-UHFFFAOYSA-N
XLogP4.98
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 139563958) is tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[6-cyclopropyl-5-fluoro-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(F)c(C3CC3)n2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is SXYRNKBKNGEVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5O3/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-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139563958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).