3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide

C26H26FN5O3 — CID 171635491

IUPAC3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide
SMILESCCC1C=C(Nc2cc(Oc3cccc(C(=O)NCc4cnc(OC)c(F)c4)c3C)ccn2)C=N1
InChIInChI=1S/C26H26FN5O3/c1-4-18-11-19(15-29-18)32-24-12-20(8-9-28-24)35-23-7-5-6-21(16(23)2)25(33)30-13-17-10-22(27)26(34-3)31-14-17/h5-12,14-15,18H,4,13H2,1-3H3,(H,28,32)(H,30,33)
InChIKeyNSCAPNOZLFOWKU-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.81
Rot. Bonds9

About 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide

3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide (PubChem CID 171635491) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide
PubChem CID171635491
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide
SMILESCCC1C=C(Nc2cc(Oc3cccc(C(=O)NCc4cnc(OC)c(F)c4)c3C)ccn2)C=N1
InChIInChI=1S/C26H26FN5O3/c1-4-18-11-19(15-29-18)32-24-12-20(8-9-28-24)35-23-7-5-6-21(16(23)2)25(33)30-13-17-10-22(27)26(34-3)31-14-17/h5-12,14-15,18H,4,13H2,1-3H3,(H,28,32)(H,30,33)
InChIKeyNSCAPNOZLFOWKU-UHFFFAOYSA-N
XLogP4.81
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
N-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]oxy]benzamide
CID 171635393
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-methyl-3-[[2-(2H-pyrrol-4-ylamino)-4-pyridinyl]oxy]benzamide
CID 171635795
N-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-pyridin-3-yl-4-pyridinyl)oxy]benzamide
CID 171635312
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936
N-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)oxy]benzamide
CID 171635999
N-[4-[3-[(3,5-difluorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 171635206
N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
CID 171634914
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
N-[(4-cyano-3-fluorophenyl)methyl]-2-methyl-3-[[2-(2-oxo-2-pyridin-3-ylethyl)-4-pyridinyl]oxy]benzamide
CID 171635157
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
CID 171635221

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide?
The IUPAC name of 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide (CID 171635491) is 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide is CCC1C=C(Nc2cc(Oc3cccc(C(=O)NCc4cnc(OC)c(F)c4)c3C)ccn2)C=N1.
What is the InChIKey of 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide?
The InChIKey is NSCAPNOZLFOWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-4-18-11-19(15-29-18)32-24-12-20(8-9-28-24)35-23-7-5-6-21(16(23)2)25(33)30-13-17-10-22(27)26(34-3)31-14-17/h5-12,14-15,18H,4,13H2,1-3H3,(H,28,32)(H,30,33).
What are the key properties of 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide?
3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide has a molecular weight of 475.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-ethyl-2H-pyrrol-4-yl)amino]-4-pyridinyl]oxy]-N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 171635491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).