N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide

C31H29F3N4O4 — CID 129189453

IUPACN-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)c5ccc(CN6CCCCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C31H29F3N4O4/c32-31(33,34)22-14-17(4-5-18(22)16-38-12-2-1-3-13-38)30(40)37-27-26-21-15-19(6-8-23(21)42-28(26)27)41-24-10-11-35-29-20(24)7-9-25(39)36-29/h4-6,8,10-11,14-15,26-28H,1-3,7,9,12-13,16H2,(H,37,40)(H,35,36,39)/t26-,27-,28-/m0/s1
InChIKeyMLISSYIWIFCVRT-KCHLEUMXSA-N
MW578.59 g/mol
LogP5.42
Rot. Bonds6

About N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide

N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 129189453) has the molecular formula C31H29F3N4O4 and a molecular weight of 578.59 g/mol. Its IUPAC name is N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID129189453
Molecular FormulaC31H29F3N4O4
Molecular Weight578.59 g/mol
Exact Mass578.21
IUPAC NameN-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)c5ccc(CN6CCCCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C31H29F3N4O4/c32-31(33,34)22-14-17(4-5-18(22)16-38-12-2-1-3-13-38)30(40)37-27-26-21-15-19(6-8-23(21)42-28(26)27)41-24-10-11-35-29-20(24)7-9-25(39)36-29/h4-6,8,10-11,14-15,26-28H,1-3,7,9,12-13,16H2,(H,37,40)(H,35,36,39)/t26-,27-,28-/m0/s1
InChIKeyMLISSYIWIFCVRT-KCHLEUMXSA-N
XLogP5.42
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189454
N-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 86764541
N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 121377603
4-[(4-ethylpiperazin-1-yl)methyl]-3-methoxy-N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]benzamide
CID 123347150
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;N-methylmethanamine;4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 144764358
N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1aH-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 123732025
5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 161456605
4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 123840024
5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158461496
5-[[(1R,1aR,6bR)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1R,1aS,6bS)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 158705780
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90468926
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(3,5-difluorophenyl)urea
CID 90468845

Frequently Asked Questions

What is the IUPAC name of N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 129189453) is N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide is O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)c5ccc(CN6CCCCC6)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.
What is the InChIKey of N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is MLISSYIWIFCVRT-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H29F3N4O4/c32-31(33,34)22-14-17(4-5-18(22)16-38-12-2-1-3-13-38)30(40)37-27-26-21-15-19(6-8-23(21)42-28(26)27)41-24-10-11-35-29-20(24)7-9-25(39)36-29/h4-6,8,10-11,14-15,26-28H,1-3,7,9,12-13,16H2,(H,37,40)(H,35,36,39)/t26-,27-,28-/m0/s1.
What are the key properties of N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 578.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 129189453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).