4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride

C69H72ClF3N10O12 — CID 158087306

About 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride

4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride (PubChem CID 158087306) has the molecular formula C69H72ClF3N10O12 and a molecular weight of 1325.84 g/mol. Its IUPAC name is 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride
• PubChem CID: 158087306
• Molecular Formula: C69H72ClF3N10O12
• Molecular Weight: 1325.84 g/mol
• Exact Mass: 1324.50
• IUPAC Name: 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride
• SMILES: CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc(C(=O)NC)c6)cc5[C@@H]34)cc2C(F)(F)F)CC1.CNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](N)[C@H]2O3)ccn1.CNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](NC(=O)OC(C)(C)C)[C@H]2O3)ccn1.Cl
• InChI: InChI=1S/C32H33F3N4O4.C21H23N3O5.C16H15N3O3.ClH/c1-3-38-10-12-39(13-11-38)18-20-5-4-19(14-25(20)32(33,34)35)27(40)17-24-29-23-15-21(6-7-28(23)43-30(24)29)42-22-8-9-37-26(16-22)31(41)36-2;1-21(2,3)29-20(26)24-17-16-13-9-11(5-6-15(13)28-18(16)17)27-12-7-8-23-14(10-12)19(25)22-4;1-18-16(20)11-7-9(4-5-19-11)21-8-2-3-12-10(6-8)13-14(17)15(13)22-12;/h4-9,14-16,24,29-30H,3,10-13,17-18H2,1-2H3,(H,36,41);5-10,16-18H,1-4H3,(H,22,25)(H,24,26);2-7,13-15H,17H2,1H3,(H,18,20);1H/t24-,29-,30+;16-,17-,18-;13-,14-,15-;/m000./s1
• InChIKey: SDKFRGGQIPXLEH-UQXOUKHMSA-N
• XLogP: 9.96
• TPSA: 269.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.84
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride?

The IUPAC name of 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride (CID 158087306) is 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride.

What is the SMILES notation for 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride?

The canonical SMILES for 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride is CCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc(C(=O)NC)c6)cc5[C@@H]34)cc2C(F)(F)F)CC1.CNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](N)[C@H]2O3)ccn1.CNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](NC(=O)OC(C)(C)C)[C@H]2O3)ccn1.Cl.

What is the InChIKey of 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride?

The InChIKey is SDKFRGGQIPXLEH-UQXOUKHMSA-N. The full InChI is InChI=1S/C32H33F3N4O4.C21H23N3O5.C16H15N3O3.ClH/c1-3-38-10-12-39(13-11-38)18-20-5-4-19(14-25(20)32(33,34)35)27(40)17-24-29-23-15-21(6-7-28(23)43-30(24)29)42-22-8-9-37-26(16-22)31(41)36-2;1-21(2,3)29-20(26)24-17-16-13-9-11(5-6-15(13)28-18(16)17)27-12-7-8-23-14(10-12)19(25)22-4;1-18-16(20)11-7-9(4-5-19-11)21-8-2-3-12-10(6-8)13-14(17)15(13)22-12;/h4-9,14-16,24,29-30H,3,10-13,17-18H2,1-2H3,(H,36,41);5-10,16-18H,1-4H3,(H,22,25)(H,24,26);2-7,13-15H,17H2,1H3,(H,18,20);1H/t24-,29-,30+;16-,17-,18-;13-,14-,15-;/m000./s1.

What are the key properties of 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride?

4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride has a molecular weight of 1325.84 g/mol, XLogP of 9.96, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride is sourced from PubChem (CID 158087306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).