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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide

C31H30F3N5O4 — CID 129189456

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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F3N5O4/c1-2-38-11-13-39(14-12-38)22-6-3-17(15-21(22)31(32,33)34)30(41)37-27-26-20-16-18(4-7-23(20)43-28(26)27)42-24-9-10-35-29-19(24)5-8-25(40)36-29/h3-4,6-7,9-10,15-16,26-28H,2,5,8,11-14H2,1H3,(H,37,41)(H,35,36,40)/t26-,27-,28-/m0/s1
InChIKeyPITISSXVJPJKIL-KCHLEUMXSA-N
MW593.61 g/mol
LogP4.58
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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide (PubChem CID 129189456) has the molecular formula C31H30F3N5O4 and a molecular weight of 593.61 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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
PubChem CID129189456
Molecular FormulaC31H30F3N5O4
Molecular Weight593.61 g/mol
Exact Mass593.22
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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F3N5O4/c1-2-38-11-13-39(14-12-38)22-6-3-17(15-21(22)31(32,33)34)30(41)37-27-26-20-16-18(4-7-23(20)43-28(26)27)42-24-9-10-35-29-19(24)5-8-25(40)36-29/h3-4,6-7,9-10,15-16,26-28H,2,5,8,11-14H2,1H3,(H,37,41)(H,35,36,40)/t26-,27-,28-/m0/s1
InChIKeyPITISSXVJPJKIL-KCHLEUMXSA-N
XLogP4.58
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide with MolForge

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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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide (CID 129189456) 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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide is CCN1CCN(c2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.
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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is PITISSXVJPJKIL-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H30F3N5O4/c1-2-38-11-13-39(14-12-38)22-6-3-17(15-21(22)31(32,33)34)30(41)37-27-26-20-16-18(4-7-23(20)43-28(26)27)42-24-9-10-35-29-19(24)5-8-25(40)36-29/h3-4,6-7,9-10,15-16,26-28H,2,5,8,11-14H2,1H3,(H,37,41)(H,35,36,40)/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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 593.61 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 129189456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).