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

C30H30F3N5O4 — CID 129189573

IUPAC4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-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](NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)[C@H]2O3)ccn1
InChIInChI=1S/C30H30F3N5O4/c1-34-29(40)23-15-20(7-8-35-23)41-19-5-6-24-21(14-19)25-26(27(25)42-24)36-28(39)17-3-4-18(22(13-17)30(31,32)33)16-38-11-9-37(2)10-12-38/h3-8,13-15,25-27H,9-12,16H2,1-2H3,(H,34,40)(H,36,39)/t25-,26-,27-/m0/s1
InChIKeyXPTBKXUITCLALC-QKDODKLFSA-N
MW581.60 g/mol
LogP3.66
Rot. Bonds7

About 4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 129189573) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID129189573
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-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](NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)[C@H]2O3)ccn1
InChIInChI=1S/C30H30F3N5O4/c1-34-29(40)23-15-20(7-8-35-23)41-19-5-6-24-21(14-19)25-26(27(25)42-24)36-28(39)17-3-4-18(22(13-17)30(31,32)33)16-38-11-9-37(2)10-12-38/h3-8,13-15,25-27H,9-12,16H2,1-2H3,(H,34,40)(H,36,39)/t25-,26-,27-/m0/s1
InChIKeyXPTBKXUITCLALC-QKDODKLFSA-N
XLogP3.66
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-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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Related Compounds

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]-3-(2-aminopropan-2-yl)-5-(trifluoromethyl)benzamide
CID 86345833
4-((4-ethylpiperazin-1-yl)methyl)-N-((1R,1 aR,6bR)-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 86763661
4-((4-ethylpiperazin-1-yl)methyl)-N-(3-methyl-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807404
4-((4-ethylpiperazin-1-yl)methyl)-N-((1S,1aS,6bS)-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807422
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]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 117807425
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-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 117807426
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-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 117807427
4-(((R)-3-(dimethylamino)piperidin-1-yl)methyl)-N-((1S,1aS,6bS)-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807431
4-((1-methylpiperidin-4-yl)oxy)-N-((1S,1aS,6bS)-5-((7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807436
4-((4-ethylpiperazin-1-yl)methyl)-N-((1S,1aS,6bS)-5-((2-oxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)oxy)-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-yl)-3-(trifluoromethyl)benzamide
CID 117807447
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-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 117807453
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-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 117807454

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 129189573) is 4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-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](NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)[C@H]2O3)ccn1.
What is the InChIKey of 4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-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 XPTBKXUITCLALC-QKDODKLFSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-34-29(40)23-15-20(7-8-35-23)41-19-5-6-24-21(14-19)25-26(27(25)42-24)36-28(39)17-3-4-18(22(13-17)30(31,32)33)16-38-11-9-37(2)10-12-38/h3-8,13-15,25-27H,9-12,16H2,1-2H3,(H,34,40)(H,36,39)/t25-,26-,27-/m0/s1.
What are the key properties of 4-[[(1S,1aS,6bS)-1-[[4-[(4-methylpiperazin-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-methylpiperazin-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 581.60 g/mol, XLogP of 3.66, 7 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-methylpiperazin-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 129189573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).