tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C26H28ClF3N6O2 — CID 166540023

About tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 166540023) has the molecular formula C26H28ClF3N6O2 and a molecular weight of 549.00 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 166540023
• Molecular Formula: C26H28ClF3N6O2
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.19
• IUPAC Name: tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2c1ccc2ncnc(Nc3ccc(CC(F)F)c(Cl)c3F)c2n1
• InChI: InChI=1S/C26H28ClF3N6O2/c1-26(2,3)38-25(37)36-12-15-5-6-16(36)11-35(15)20-9-8-18-23(34-20)24(32-13-31-18)33-17-7-4-14(10-19(28)29)21(27)22(17)30/h4,7-9,13,15-16,19H,5-6,10-12H2,1-3H3,(H,31,32,33)/t15-,16-/m1/s1
• InChIKey: MVSOKZPOZLMVJM-HZPDHXFCSA-N
• XLogP: 5.96
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 166540023) is tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2c1ccc2ncnc(Nc3ccc(CC(F)F)c(Cl)c3F)c2n1.

What is the InChIKey of tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is MVSOKZPOZLMVJM-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H28ClF3N6O2/c1-26(2,3)38-25(37)36-12-15-5-6-16(36)11-35(15)20-9-8-18-23(34-20)24(32-13-31-18)33-17-7-4-14(10-19(28)29)21(27)22(17)30/h4,7-9,13,15-16,19H,5-6,10-12H2,1-3H3,(H,31,32,33)/t15-,16-/m1/s1.

What are the key properties of tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?

tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 549.00 g/mol, XLogP of 5.96, 5 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-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 166540023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).