4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C35H42F3N5O5S — CID 123190970

IUPAC4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1N/C1=N/C=C(C(F)(F)F)C(OC2Cc3ccccc3C2(C)N(C)S(C)(=O)=O)=C=CC1
InChIInChI=1S/C35H42F3N5O5S/c1-34(43(4)49(6,45)46)26-11-8-7-10-23(26)21-31(34)48-29-12-9-13-32(39-22-27(29)35(36,37)38)40-28-20-24(14-15-30(28)47-5)33(44)42(3)25-16-18-41(2)19-17-25/h7-11,14-15,20,22,25,31H,13,16-19,21H2,1-6H3,(H,39,40)
InChIKeyUBAANRFONATQGF-UHFFFAOYSA-N
MW701.81 g/mol
LogP5.31
Rot. Bonds8

About 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 123190970) has the molecular formula C35H42F3N5O5S and a molecular weight of 701.81 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID123190970
Molecular FormulaC35H42F3N5O5S
Molecular Weight701.81 g/mol
Exact Mass701.29
IUPAC Name4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1N/C1=N/C=C(C(F)(F)F)C(OC2Cc3ccccc3C2(C)N(C)S(C)(=O)=O)=C=CC1
InChIInChI=1S/C35H42F3N5O5S/c1-34(43(4)49(6,45)46)26-11-8-7-10-23(26)21-31(34)48-29-12-9-13-32(39-22-27(29)35(36,37)38)40-28-20-24(14-15-30(28)47-5)33(44)42(3)25-16-18-41(2)19-17-25/h7-11,14-15,20,22,25,31H,13,16-19,21H2,1-6H3,(H,39,40)
InChIKeyUBAANRFONATQGF-UHFFFAOYSA-N
XLogP5.31
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

3-[[4-[amino-[2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 91410348
4-methoxy-3-[[4-[[(1S,2S)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58286687
3-methoxy-4-[[4-[[(1S,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58450884
5-[cyclopropyl(methyl)carbamoyl]-2-methoxybenzenesulfonyl chloride
CID 65371454
N-(2,3-dihydro-1H-inden-2-yl)-3,4-dimethoxy-N-methylbenzamide
CID 51092161
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67411530
3,4-dihydroxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 103955316
2-chloro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67220581
3-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 89472781
N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 39902838
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67220755
N-[(1S,2S)-2-[[2-[2-methoxy-5-methyl-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286626

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 123190970) is 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1ccc(C(=O)N(C)C2CCN(C)CC2)cc1N/C1=N/C=C(C(F)(F)F)C(OC2Cc3ccccc3C2(C)N(C)S(C)(=O)=O)=C=CC1.
What is the InChIKey of 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is UBAANRFONATQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O5S/c1-34(43(4)49(6,45)46)26-11-8-7-10-23(26)21-31(34)48-29-12-9-13-32(39-22-27(29)35(36,37)38)40-28-20-24(14-15-30(28)47-5)33(44)42(3)25-16-18-41(2)19-17-25/h7-11,14-15,20,22,25,31H,13,16-19,21H2,1-6H3,(H,39,40).
What are the key properties of 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 701.81 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-[[6-[[3-methyl-3-[methyl(methylsulfonyl)amino]-1,2-dihydroinden-2-yl]oxy]-7-(trifluoromethyl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 123190970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).