N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

C27H31FN2O5 — CID 86293113

IUPACN-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
SMILESCOc1cc(NCC[19F])cc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIInChI=1S/C27H31FN2O5/c1-16-12-17-8-9-27(2,3)19(17)15-21(16)35-24-7-6-20(34-24)26(31)30-25-22(32-4)13-18(29-11-10-28)14-23(25)33-5/h6-7,12-15,29H,8-11H2,1-5H3,(H,30,31)/i28+0
InChIKeyQQPPRHUZOHXDKZ-NUQMOBKMSA-N
MW482.55 g/mol
LogP6.26
Rot. Bonds9

About N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (PubChem CID 86293113) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
PubChem CID86293113
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC NameN-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
SMILESCOc1cc(NCC[19F])cc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIInChI=1S/C27H31FN2O5/c1-16-12-17-8-9-27(2,3)19(17)15-21(16)35-24-7-6-20(34-24)26(31)30-25-22(32-4)13-18(29-11-10-28)14-23(25)33-5/h6-7,12-15,29H,8-11H2,1-5H3,(H,30,31)/i28+0
InChIKeyQQPPRHUZOHXDKZ-NUQMOBKMSA-N
XLogP6.26
TPSA81.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4,6-dimethoxy-2-(methylamino)pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
CID 166167909
N-(2,6-dimethoxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxy]furan-2-carboxamide
CID 10139658
N-[2-[3-[3-aminopropyl(methyl)amino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
CID 170694663
N-[4-(2-fluoroethoxy)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)methyl]furan-2-carboxamide
CID 118911988
N-[2-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanyl-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
CID 171803915
N-(2,4,6-trimethoxyphenyl)-5-[(1,1,5-trimethyl-2,3-dihydro-1-benzosilol-6-yl)oxy]furan-2-carboxamide
CID 11294292
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[3-[[4,6-dimethoxy-5-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]propanoylamino]ethyl-methylamino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171804021
N-(2,4,6-trimethoxyphenyl)-5-[(1,1,6-trimethyl-2,3-dihydro-1-benzosilol-5-yl)oxy]furan-2-carboxamide
CID 58877586
5-[2-methyl-4,5-bis(trimethylsilyl)phenoxy]-N-(2,4,6-trimethoxyphenyl)furan-2-carboxamide
CID 11329981
[1,3-dimethoxy-2-[[5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carbonyl]amino]prop-2-enylidene]vanadium;ethane;methylaminomethylidenetungsten
CID 166167870
N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
CID 166167964
N-(4-hydroxy-2,6-dimethoxyphenyl)-5-[(4,4,7-trimethyl-2,3-dihydrochromen-8-yl)methyl]furan-2-carboxamide
CID 21047975

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The IUPAC name of N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (CID 86293113) is N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.
What is the SMILES notation for N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The canonical SMILES for N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is COc1cc(NCC[19F])cc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1.
What is the InChIKey of N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The InChIKey is QQPPRHUZOHXDKZ-NUQMOBKMSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-16-12-17-8-9-27(2,3)19(17)15-21(16)35-24-7-6-20(34-24)26(31)30-25-22(32-4)13-18(29-11-10-28)14-23(25)33-5/h6-7,12-15,29H,8-11H2,1-5H3,(H,30,31)/i28+0.
What are the key properties of N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-(19F)fluoroethylamino)-2,6-dimethoxyphenyl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 86293113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).