4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide

C31H32F3N5O4 — CID 121377582

IUPAC4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc(C(=O)NC)c6)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F3N5O4/c1-3-38-10-12-39(13-11-38)17-19-5-4-18(14-23(19)31(32,33)34)29(40)37-27-26-22-15-20(6-7-25(22)43-28(26)27)42-21-8-9-36-24(16-21)30(41)35-2/h4-9,14-16,26-28H,3,10-13,17H2,1-2H3,(H,35,41)(H,37,40)/t26-,27-,28-/m0/s1
InChIKeyUYFPHIJXUONCKX-KCHLEUMXSA-N
MW595.62 g/mol
LogP4.05
Rot. Bonds8

About 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 121377582) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID121377582
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Name4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc(C(=O)NC)c6)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H32F3N5O4/c1-3-38-10-12-39(13-11-38)17-19-5-4-18(14-23(19)31(32,33)34)29(40)37-27-26-22-15-20(6-7-25(22)43-28(26)27)42-21-8-9-36-24(16-21)30(41)35-2/h4-9,14-16,26-28H,3,10-13,17H2,1-2H3,(H,35,41)(H,37,40)/t26-,27-,28-/m0/s1
InChIKeyUYFPHIJXUONCKX-KCHLEUMXSA-N
XLogP4.05
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-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 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 121377582) is 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide is CCN1CCN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc(C(=O)NC)c6)cc5[C@@H]34)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is UYFPHIJXUONCKX-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-3-38-10-12-39(13-11-38)17-19-5-4-18(14-23(19)31(32,33)34)29(40)37-27-26-22-15-20(6-7-25(22)43-28(26)27)42-21-8-9-36-24(16-21)30(41)35-2/h4-9,14-16,26-28H,3,10-13,17H2,1-2H3,(H,35,41)(H,37,40)/t26-,27-,28-/m0/s1.
What are the key properties of 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,1aS,6bS)-1-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 121377582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).