N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide

C46H46N8O4 — CID 123342908

IUPACN-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide
SMILESCCc1c(Oc2ccc(NC(=O)Nc3cc(-c4ccccc4)nn3-c3ccc(C)cc3)c3ccccc23)ccnc1Nc1cc(C(=O)NCCN(C)C)ccc1OC
InChIInChI=1S/C46H46N8O4/c1-6-34-41(24-25-47-44(34)49-39-28-32(18-22-42(39)57-5)45(55)48-26-27-53(3)4)58-40-23-21-37(35-14-10-11-15-36(35)40)50-46(56)51-43-29-38(31-12-8-7-9-13-31)52-54(43)33-19-16-30(2)17-20-33/h7-25,28-29H,6,26-27H2,1-5H3,(H,47,49)(H,48,55)(H2,50,51,56)
InChIKeyWCNBOWZPUVHXPM-UHFFFAOYSA-N
MW774.93 g/mol
LogP9.44
Rot. Bonds14

About N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide

N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide (PubChem CID 123342908) has the molecular formula C46H46N8O4 and a molecular weight of 774.93 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide
PubChem CID123342908
Molecular FormulaC46H46N8O4
Molecular Weight774.93 g/mol
Exact Mass774.36
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide
SMILESCCc1c(Oc2ccc(NC(=O)Nc3cc(-c4ccccc4)nn3-c3ccc(C)cc3)c3ccccc23)ccnc1Nc1cc(C(=O)NCCN(C)C)ccc1OC
InChIInChI=1S/C46H46N8O4/c1-6-34-41(24-25-47-44(34)49-39-28-32(18-22-42(39)57-5)45(55)48-26-27-53(3)4)58-40-23-21-37(35-14-10-11-15-36(35)40)50-46(56)51-43-29-38(31-12-8-7-9-13-31)52-54(43)33-19-16-30(2)17-20-33/h7-25,28-29H,6,26-27H2,1-5H3,(H,47,49)(H,48,55)(H2,50,51,56)
InChIKeyWCNBOWZPUVHXPM-UHFFFAOYSA-N
XLogP9.44
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]urea
CID 123534368
N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
CID 144572967
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198208
1-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 123314936
3-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N,N-diethylpyridine-2-carboxamide
CID 91460694
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N-methyl-N-phenylpyridine-2-carboxamide
CID 23570463
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide
CID 58564769
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 46198207
1-[3-hydroxy-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
CID 137301436
N-[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 46233816
2-methoxy-N-[4-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 71260881
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 58564774

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide (CID 123342908) is N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide is CCc1c(Oc2ccc(NC(=O)Nc3cc(-c4ccccc4)nn3-c3ccc(C)cc3)c3ccccc23)ccnc1Nc1cc(C(=O)NCCN(C)C)ccc1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide?
The InChIKey is WCNBOWZPUVHXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N8O4/c1-6-34-41(24-25-47-44(34)49-39-28-32(18-22-42(39)57-5)45(55)48-26-27-53(3)4)58-40-23-21-37(35-14-10-11-15-36(35)40)50-46(56)51-43-29-38(31-12-8-7-9-13-31)52-54(43)33-19-16-30(2)17-20-33/h7-25,28-29H,6,26-27H2,1-5H3,(H,47,49)(H,48,55)(H2,50,51,56).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide?
N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide has a molecular weight of 774.93 g/mol, XLogP of 9.44, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[3-ethyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxybenzamide is sourced from PubChem (CID 123342908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).