tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

C34H39F3N8O4 — CID 168890926

About tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 168890926) has the molecular formula C34H39F3N8O4 and a molecular weight of 680.73 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 168890926
• Molecular Formula: C34H39F3N8O4
• Molecular Weight: 680.73 g/mol
• Exact Mass: 680.30
• IUPAC Name: tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(C[C@@H]2COc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C34H39F3N8O4/c1-20-13-24(40-31(39-20)43-9-11-44(12-10-43)32(47)49-33(3,4)5)16-23-19-48-29-25(27-18-42(6)41-30(27)34(35,36)37)14-22(15-26(29)28(23)46)17-45-8-7-38-21(45)2/h7-8,13-15,18,23H,9-12,16-17,19H2,1-6H3/t23-/m1/s1
• InChIKey: LNEHRXSJQSWNGQ-HSZRJFAPSA-N
• XLogP: 5.25
• TPSA: 120.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 168890926) is tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is Cc1cc(C[C@@H]2COc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is LNEHRXSJQSWNGQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H39F3N8O4/c1-20-13-24(40-31(39-20)43-9-11-44(12-10-43)32(47)49-33(3,4)5)16-23-19-48-29-25(27-18-42(6)41-30(27)34(35,36)37)14-22(15-26(29)28(23)46)17-45-8-7-38-21(45)2/h7-8,13-15,18,23H,9-12,16-17,19H2,1-6H3/t23-/m1/s1.

What are the key properties of tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 680.73 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168890926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).