bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride

C68H76ClF3I3N9O7 — CID 159815579

IUPACbis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride
SMILESCCN(CCN)CCOc1cccnc1F.CCN(CCNC(=O)c1ccc2cc(I)ccc2c1)CCOc1cccnc1F.CCN(CCNC(=O)c1ccc2cc(I)ccc2c1)CCOc1cccnc1F.CCOC(=O)c1ccc2cc(I)ccc2c1.Cl
InChIInChI=1S/2C22H23FIN3O2.C13H11IO2.C11H18FN3O.ClH/c2*1-2-27(12-13-29-20-4-3-9-25-21(20)23)11-10-26-22(28)18-6-5-17-15-19(24)8-7-16(17)14-18;1-2-16-13(15)11-4-3-10-8-12(14)6-5-9(10)7-11;1-2-15(7-5-13)8-9-16-10-4-3-6-14-11(10)12;/h2*3-9,14-15H,2,10-13H2,1H3,(H,26,28);3-8H,2H2,1H3;3-4,6H,2,5,7-9,13H2,1H3;1H
InChIKeyUSVMFEVGLNSHFW-UHFFFAOYSA-N
MW1604.57 g/mol
LogP13.14
Rot. Bonds27

About bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride

bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride (PubChem CID 159815579) has the molecular formula C68H76ClF3I3N9O7 and a molecular weight of 1604.57 g/mol. Its IUPAC name is bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride
PubChem CID159815579
Molecular FormulaC68H76ClF3I3N9O7
Molecular Weight1604.57 g/mol
Exact Mass1603.26
IUPAC Namebis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride
SMILESCCN(CCN)CCOc1cccnc1F.CCN(CCNC(=O)c1ccc2cc(I)ccc2c1)CCOc1cccnc1F.CCN(CCNC(=O)c1ccc2cc(I)ccc2c1)CCOc1cccnc1F.CCOC(=O)c1ccc2cc(I)ccc2c1.Cl
InChIInChI=1S/2C22H23FIN3O2.C13H11IO2.C11H18FN3O.ClH/c2*1-2-27(12-13-29-20-4-3-9-25-21(20)23)11-10-26-22(28)18-6-5-17-15-19(24)8-7-16(17)14-18;1-2-16-13(15)11-4-3-10-8-12(14)6-5-9(10)7-11;1-2-15(7-5-13)8-9-16-10-4-3-6-14-11(10)12;/h2*3-9,14-15H,2,10-13H2,1H3,(H,26,28);3-8H,2H2,1H3;3-4,6H,2,5,7-9,13H2,1H3;1H
InChIKeyUSVMFEVGLNSHFW-UHFFFAOYSA-N
XLogP13.14
TPSA186.60 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.57
LogP ≤ 513.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride with MolForge

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Related Compounds

US9914740, VII-8
CID 129159111
N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-(125I)iodonaphthalene-2-carboxamide;hydrochloride
CID 52951110
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[3-methoxy-4-(piperidin-1-ylmethyl)-2-pyridinyl]naphthalen-1-yl]propanoic acid
CID 177291935
N-[2-[N-ethyl-N-[2-(2-fluoropyridin-3-yloxy)ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide
CID 52952163
[6-[[5-[(2,3-Difluorophenyl)methoxy]-2-pyridinyl]oxy]naphthalen-2-yl]-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]methanone
CID 53361230
2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoate
CID 74222892
methyl 4-[[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2,6-dimethylbenzoate
CID 117836275
methyl 2-ethyl-4-[[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate
CID 117836284
methyl 2-ethenyl-4-[[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]benzoate
CID 117836382
methyl 4-[[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-phenylbenzoate
CID 117836383
4-[[(4S)-4-(3-fluoro-4-methylphenyl)-2,3-dihydropyrano[3,2-b]pyridin-4-yl]carbamoyl]-2-phenylbenzoic acid
CID 117836384
2-morpholin-4-ylethyl 3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-1-(2-methoxy-4-pyridinyl)-3-methylbut-3-enyl]carbamoyl]phenyl]propanoate
CID 140246015

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride?
The IUPAC name of bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride (CID 159815579) is bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride.
What is the SMILES notation for bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride?
The canonical SMILES for bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride is CCN(CCN)CCOc1cccnc1F.CCN(CCNC(=O)c1ccc2cc(I)ccc2c1)CCOc1cccnc1F.CCN(CCNC(=O)c1ccc2cc(I)ccc2c1)CCOc1cccnc1F.CCOC(=O)c1ccc2cc(I)ccc2c1.Cl.
What is the InChIKey of bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride?
The InChIKey is USVMFEVGLNSHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23FIN3O2.C13H11IO2.C11H18FN3O.ClH/c2*1-2-27(12-13-29-20-4-3-9-25-21(20)23)11-10-26-22(28)18-6-5-17-15-19(24)8-7-16(17)14-18;1-2-16-13(15)11-4-3-10-8-12(14)6-5-9(10)7-11;1-2-15(7-5-13)8-9-16-10-4-3-6-14-11(10)12;/h2*3-9,14-15H,2,10-13H2,1H3,(H,26,28);3-8H,2H2,1H3;3-4,6H,2,5,7-9,13H2,1H3;1H.
What are the key properties of bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride?
bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride has a molecular weight of 1604.57 g/mol, XLogP of 13.14, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-[ethyl-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]amino]ethyl]-6-iodonaphthalene-2-carboxamide);N'-ethyl-N'-[2-[(2-fluoro-3-pyridinyl)oxy]ethyl]ethane-1,2-diamine;ethyl 6-iodonaphthalene-2-carboxylate;hydrochloride is sourced from PubChem (CID 159815579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).