5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C26H23F4N5O2 — CID 59394403

IUPAC5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCCN1CCc2c(ncnc2Oc2ccc3c(cc(C)n3C(=O)Nc3cccc(C(F)(F)F)c3)c2F)C1
InChIInChI=1S/C26H23F4N5O2/c1-3-34-10-9-18-20(13-34)31-14-32-24(18)37-22-8-7-21-19(23(22)27)11-15(2)35(21)25(36)33-17-6-4-5-16(12-17)26(28,29)30/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,33,36)
InChIKeyVKYABKXRRPVRCU-UHFFFAOYSA-N
MW513.50 g/mol
LogP6.15
Rot. Bonds4

About 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394403) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394403
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCCN1CCc2c(ncnc2Oc2ccc3c(cc(C)n3C(=O)Nc3cccc(C(F)(F)F)c3)c2F)C1
InChIInChI=1S/C26H23F4N5O2/c1-3-34-10-9-18-20(13-34)31-14-32-24(18)37-22-8-7-21-19(23(22)27)11-15(2)35(21)25(36)33-17-6-4-5-16(12-17)26(28,29)30/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,33,36)
InChIKeyVKYABKXRRPVRCU-UHFFFAOYSA-N
XLogP6.15
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394403) is 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CCN1CCc2c(ncnc2Oc2ccc3c(cc(C)n3C(=O)Nc3cccc(C(F)(F)F)c3)c2F)C1.
What is the InChIKey of 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is VKYABKXRRPVRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-3-34-10-9-18-20(13-34)31-14-32-24(18)37-22-8-7-21-19(23(22)27)11-15(2)35(21)25(36)33-17-6-4-5-16(12-17)26(28,29)30/h4-8,11-12,14H,3,9-10,13H2,1-2H3,(H,33,36).
What are the key properties of 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 513.50 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)oxy]-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).