tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate

C25H27F4N5O2 — CID 170398745

About tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate (PubChem CID 170398745) has the molecular formula C25H27F4N5O2 and a molecular weight of 505.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate
• PubChem CID: 170398745
• Molecular Formula: C25H27F4N5O2
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.21
• IUPAC Name: tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(C3CN(C(=O)OC(C)(C)C)C3)cnc2n1
• InChI: InChI=1S/C25H27F4N5O2/c1-13(17-7-6-8-19(20(17)26)25(27,28)29)31-22-18-9-15(10-30-21(18)32-14(2)33-22)16-11-34(12-16)23(35)36-24(3,4)5/h6-10,13,16H,11-12H2,1-5H3,(H,30,31,32,33)/t13-/m1/s1
• InChIKey: QJTLYNVPKMDXSY-CYBMUJFWSA-N
• XLogP: 6.00
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate (CID 170398745) is tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(C3CN(C(=O)OC(C)(C)C)C3)cnc2n1.

What is the InChIKey of tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate?

The InChIKey is QJTLYNVPKMDXSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H27F4N5O2/c1-13(17-7-6-8-19(20(17)26)25(27,28)29)31-22-18-9-15(10-30-21(18)32-14(2)33-22)16-11-34(12-16)23(35)36-24(3,4)5/h6-10,13,16H,11-12H2,1-5H3,(H,30,31,32,33)/t13-/m1/s1.

What are the key properties of tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate has a molecular weight of 505.52 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 170398745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).