tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C23H26ClF3N6O2 — CID 168889688

About tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 168889688) has the molecular formula C23H26ClF3N6O2 and a molecular weight of 510.95 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 168889688
• Molecular Formula: C23H26ClF3N6O2
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.18
• IUPAC Name: tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c(C2CC2)n1
• InChI: InChI=1S/C23H26ClF3N6O2/c1-22(2,3)35-21(34)33-11-13-8-14(33)10-32(13)17-7-6-16(18(30-17)12-4-5-12)29-20-28-9-15(19(24)31-20)23(25,26)27/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3,(H,28,29,31)/t13-,14-/m1/s1
• InChIKey: NNPSQXKSOSEXCB-ZIAGYGMSSA-N
• XLogP: 5.36
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 168889688) is tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c(C2CC2)n1.

What is the InChIKey of tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NNPSQXKSOSEXCB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H26ClF3N6O2/c1-22(2,3)35-21(34)33-11-13-8-14(33)10-32(13)17-7-6-16(18(30-17)12-4-5-12)29-20-28-9-15(19(24)31-20)23(25,26)27/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3,(H,28,29,31)/t13-,14-/m1/s1.

What are the key properties of tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 510.95 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 168889688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).