5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C25H20F3N5O3 — CID 59394203

IUPAC5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C25H20F3N5O3/c1-15(34)32-9-8-20-21(13-32)29-14-30-23(20)36-19-5-6-22-16(11-19)7-10-33(22)24(35)31-18-4-2-3-17(12-18)25(26,27)28/h2-7,10-12,14H,8-9,13H2,1H3,(H,31,35)
InChIKeyJBOYOHAVGPIMTM-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.23
Rot. Bonds3

About 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394203) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394203
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C25H20F3N5O3/c1-15(34)32-9-8-20-21(13-32)29-14-30-23(20)36-19-5-6-22-16(11-19)7-10-33(22)24(35)31-18-4-2-3-17(12-18)25(26,27)28/h2-7,10-12,14H,8-9,13H2,1H3,(H,31,35)
InChIKeyJBOYOHAVGPIMTM-UHFFFAOYSA-N
XLogP5.23
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394203) is 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1.
What is the InChIKey of 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is JBOYOHAVGPIMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c1-15(34)32-9-8-20-21(13-32)29-14-30-23(20)36-19-5-6-22-16(11-19)7-10-33(22)24(35)31-18-4-2-3-17(12-18)25(26,27)28/h2-7,10-12,14H,8-9,13H2,1H3,(H,31,35).
What are the key properties of 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-acetyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).