N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide

C35H35F3N4O4 — CID 123748868

IUPACN-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCC(=Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34C)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H35F3N4O4/c1-3-42-14-11-20(12-15-42)16-21-4-5-22(17-25(21)35(36,37)38)33(44)40-19-27-31-34(27,2)26-18-23(6-8-29(26)46-31)45-28-10-13-39-32-24(28)7-9-30(43)41-32/h4-6,8,10,13,16-18,27,31H,3,7,9,11-12,14-15,19H2,1-2H3,(H,40,44)(H,39,41,43)
InChIKeyGWFFDZPTHFFZAP-UHFFFAOYSA-N
MW632.68 g/mol
LogP6.36
Rot. Bonds7

About N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide

N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 123748868) has the molecular formula C35H35F3N4O4 and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide
PubChem CID123748868
Molecular FormulaC35H35F3N4O4
Molecular Weight632.68 g/mol
Exact Mass632.26
IUPAC NameN-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCC(=Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34C)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H35F3N4O4/c1-3-42-14-11-20(12-15-42)16-21-4-5-22(17-25(21)35(36,37)38)33(44)40-19-27-31-34(27,2)26-18-23(6-8-29(26)46-31)45-28-10-13-39-32-24(28)7-9-30(43)41-32/h4-6,8,10,13,16-18,27,31H,3,7,9,11-12,14-15,19H2,1-2H3,(H,40,44)(H,39,41,43)
InChIKeyGWFFDZPTHFFZAP-UHFFFAOYSA-N
XLogP6.36
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide (CID 123748868) is N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide is CCN1CCC(=Cc2ccc(C(=O)NCC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34C)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GWFFDZPTHFFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O4/c1-3-42-14-11-20(12-15-42)16-21-4-5-22(17-25(21)35(36,37)38)33(44)40-19-27-31-34(27,2)26-18-23(6-8-29(26)46-31)45-28-10-13-39-32-24(28)7-9-30(43)41-32/h4-6,8,10,13,16-18,27,31H,3,7,9,11-12,14-15,19H2,1-2H3,(H,40,44)(H,39,41,43).
What are the key properties of N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide?
N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 632.68 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6b-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,1a-dihydrocyclopropa[b][1]benzofuran-1-yl]methyl]-4-[(1-ethylpiperidin-4-ylidene)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123748868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).