tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C29H25F6N5O4 — CID 59394195

About tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59394195) has the molecular formula C29H25F6N5O4 and a molecular weight of 621.54 g/mol. Its IUPAC name is tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 59394195
• Molecular Formula: C29H25F6N5O4
• Molecular Weight: 621.54 g/mol
• Exact Mass: 621.18
• IUPAC Name: tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)C1
• InChI: InChI=1S/C29H25F6N5O4/c1-27(2,3)44-26(42)39-8-7-21-22(14-39)36-15-37-24(21)43-20-4-5-23-16(10-20)6-9-40(23)25(41)38-19-12-17(28(30,31)32)11-18(13-19)29(33,34)35/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,38,41)
• InChIKey: JKPSIOHDOAGBSE-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59394195) is tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)C1.

What is the InChIKey of tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is JKPSIOHDOAGBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N5O4/c1-27(2,3)44-26(42)39-8-7-21-22(14-39)36-15-37-24(21)43-20-4-5-23-16(10-20)6-9-40(23)25(41)38-19-12-17(28(30,31)32)11-18(13-19)29(33,34)35/h4-6,9-13,15H,7-8,14H2,1-3H3,(H,38,41).

What are the key properties of tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 621.54 g/mol, XLogP of 7.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59394195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).