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

C28H27F4N5O3 — CID 59394392

IUPAC4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCOCCCN1CCc2c(ncnc2Oc2ccc3c(cc(C)n3C(=O)Nc3cccc(C(F)(F)F)c3)c2F)C1
InChIInChI=1S/C28H27F4N5O3/c1-17-13-21-23(37(17)27(38)35-19-6-3-5-18(14-19)28(30,31)32)7-8-24(25(21)29)40-26-20-9-11-36(10-4-12-39-2)15-22(20)33-16-34-26/h3,5-8,13-14,16H,4,9-12,15H2,1-2H3,(H,35,38)
InChIKeyMBBFTCZCRLCIJX-UHFFFAOYSA-N
MW557.55 g/mol
LogP6.16
Rot. Bonds7

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

4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394392) has the molecular formula C28H27F4N5O3 and a molecular weight of 557.55 g/mol. Its IUPAC name is 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394392
Molecular FormulaC28H27F4N5O3
Molecular Weight557.55 g/mol
Exact Mass557.21
IUPAC Name4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCOCCCN1CCc2c(ncnc2Oc2ccc3c(cc(C)n3C(=O)Nc3cccc(C(F)(F)F)c3)c2F)C1
InChIInChI=1S/C28H27F4N5O3/c1-17-13-21-23(37(17)27(38)35-19-6-3-5-18(14-19)28(30,31)32)7-8-24(25(21)29)40-26-20-9-11-36(10-4-12-39-2)15-22(20)33-16-34-26/h3,5-8,13-14,16H,4,9-12,15H2,1-2H3,(H,35,38)
InChIKeyMBBFTCZCRLCIJX-UHFFFAOYSA-N
XLogP6.16
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394392) is 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is COCCCN1CCc2c(ncnc2Oc2ccc3c(cc(C)n3C(=O)Nc3cccc(C(F)(F)F)c3)c2F)C1.
What is the InChIKey of 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is MBBFTCZCRLCIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O3/c1-17-13-21-23(37(17)27(38)35-19-6-3-5-18(14-19)28(30,31)32)7-8-24(25(21)29)40-26-20-9-11-36(10-4-12-39-2)15-22(20)33-16-34-26/h3,5-8,13-14,16H,4,9-12,15H2,1-2H3,(H,35,38).
What are the key properties of 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 557.55 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[[7-(3-methoxypropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).