tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H29F3N4O4 — CID 122456003

About tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122456003) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 122456003
• Molecular Formula: C24H29F3N4O4
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.21
• IUPAC Name: tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C1CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H29F3N4O4/c1-22(2,3)34-20(32)31(21(33)35-23(4,5)6)13-16-9-15(10-28-18(16)14-7-8-14)17-11-29-19(30-12-17)24(25,26)27/h9-12,14H,7-8,13H2,1-6H3
• InChIKey: XPPAGNWIEKQVLC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 94.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122456003) is tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C1CC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is XPPAGNWIEKQVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-22(2,3)34-20(32)31(21(33)35-23(4,5)6)13-16-9-15(10-28-18(16)14-7-8-14)17-11-29-19(30-12-17)24(25,26)27/h9-12,14H,7-8,13H2,1-6H3.

What are the key properties of tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 494.51 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122456003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).