1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide

C72H55F9N6O10 — CID 157434077

IUPAC1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)c(C(F)(F)F)c4)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4cc(F)c(F)cc4F)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)cc4F)[C@H]2O3)ccn1
InChIInChI=1S/C26H20F4N2O4.C23H17F3N2O3.C23H18F2N2O3/c1-31-25(34)21-12-16(6-7-32-21)35-15-3-5-22-17(11-15)23-18(24(23)36-22)10-14(33)8-13-2-4-20(27)19(9-13)26(28,29)30;24-17-10-19(26)18(25)6-11(17)5-12(29)7-16-22-15-8-13(1-2-20(15)31-23(16)22)30-14-3-4-28-21(27)9-14;24-13-2-1-12(19(25)8-13)7-14(28)9-18-22-17-10-15(3-4-20(17)30-23(18)22)29-16-5-6-27-21(26)11-16/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);1-4,6,8-10,16,22-23H,5,7H2,(H2,27,28);1-6,8,10-11,18,22-23H,7,9H2,(H2,26,27)/t18-,23-,24+;16-,22-,23+;18-,22-,23+/m000/s1
InChIKeyBQWQDIDRKHWHPA-MFPIPNQDSA-N
MW1335.25 g/mol
LogP14.03
Rot. Bonds19

About 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide

1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 157434077) has the molecular formula C72H55F9N6O10 and a molecular weight of 1335.25 g/mol. Its IUPAC name is 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID157434077
Molecular FormulaC72H55F9N6O10
Molecular Weight1335.25 g/mol
Exact Mass1334.38
IUPAC Name1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)c(C(F)(F)F)c4)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4cc(F)c(F)cc4F)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)cc4F)[C@H]2O3)ccn1
InChIInChI=1S/C26H20F4N2O4.C23H17F3N2O3.C23H18F2N2O3/c1-31-25(34)21-12-16(6-7-32-21)35-15-3-5-22-17(11-15)23-18(24(23)36-22)10-14(33)8-13-2-4-20(27)19(9-13)26(28,29)30;24-17-10-19(26)18(25)6-11(17)5-12(29)7-16-22-15-8-13(1-2-20(15)31-23(16)22)30-14-3-4-28-21(27)9-14;24-13-2-1-12(19(25)8-13)7-14(28)9-18-22-17-10-15(3-4-20(17)30-23(18)22)29-16-5-6-27-21(26)11-16/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);1-4,6,8-10,16,22-23H,5,7H2,(H2,27,28);1-6,8,10-11,18,22-23H,7,9H2,(H2,26,27)/t18-,23-,24+;16-,22-,23+;18-,22-,23+/m000/s1
InChIKeyBQWQDIDRKHWHPA-MFPIPNQDSA-N
XLogP14.03
TPSA226.40 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.25
LogP ≤ 514.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 157434077) is 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)c(C(F)(F)F)c4)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4cc(F)c(F)cc4F)[C@H]2O3)ccn1.Nc1cc(Oc2ccc3c(c2)[C@H]2[C@H](CC(=O)Cc4ccc(F)cc4F)[C@H]2O3)ccn1.
What is the InChIKey of 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is BQWQDIDRKHWHPA-MFPIPNQDSA-N. The full InChI is InChI=1S/C26H20F4N2O4.C23H17F3N2O3.C23H18F2N2O3/c1-31-25(34)21-12-16(6-7-32-21)35-15-3-5-22-17(11-15)23-18(24(23)36-22)10-14(33)8-13-2-4-20(27)19(9-13)26(28,29)30;24-17-10-19(26)18(25)6-11(17)5-12(29)7-16-22-15-8-13(1-2-20(15)31-23(16)22)30-14-3-4-28-21(27)9-14;24-13-2-1-12(19(25)8-13)7-14(28)9-18-22-17-10-15(3-4-20(17)30-23(18)22)29-16-5-6-27-21(26)11-16/h2-7,9,11-12,18,23-24H,8,10H2,1H3,(H,31,34);1-4,6,8-10,16,22-23H,5,7H2,(H2,27,28);1-6,8,10-11,18,22-23H,7,9H2,(H2,26,27)/t18-,23-,24+;16-,22-,23+;18-,22-,23+/m000/s1.
What are the key properties of 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide?
1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 1335.25 g/mol, XLogP of 14.03, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-[(2-amino-4-pyridinyl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one;4-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 157434077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).