ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide

C28H29FN4O2 — CID 171635221

IUPACethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
SMILESC=C(Nc1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2C)ccn1)C1=NCC=C1.CC
InChIInChI=1S/C26H23FN4O2.C2H6/c1-17-22(26(32)30-16-19-8-10-20(27)11-9-19)5-3-7-24(17)33-21-12-14-29-25(15-21)31-18(2)23-6-4-13-28-23;1-2/h3-12,14-15H,2,13,16H2,1H3,(H,29,31)(H,30,32);1-2H3
InChIKeyUXPVDIMPNQHGQN-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.21
Rot. Bonds8

About ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide

ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide (PubChem CID 171635221) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide.

Molecular Properties

Compound Nameethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
PubChem CID171635221
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Nameethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
SMILESC=C(Nc1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2C)ccn1)C1=NCC=C1.CC
InChIInChI=1S/C26H23FN4O2.C2H6/c1-17-22(26(32)30-16-19-8-10-20(27)11-9-19)5-3-7-24(17)33-21-12-14-29-25(15-21)31-18(2)23-6-4-13-28-23;1-2/h3-12,14-15H,2,13,16H2,1H3,(H,29,31)(H,30,32);1-2H3
InChIKeyUXPVDIMPNQHGQN-UHFFFAOYSA-N
XLogP6.21
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;N-[4-[3-[1-[(4-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2H-pyrrole-4-carboxamide;molecular hydrogen
CID 171635959
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
N-[4-[3-[(3,5-difluorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 171635206
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide
CID 171634935
ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide
CID 171635508
N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
CID 171635439
ethane;2-methyl-N-[4-[2-methyl-3-[1-[(6-methyl-3-pyridinyl)methylamino]ethenyl]phenoxy]-2-pyridinyl]pyrazole-3-carboxamide
CID 171635503
N-[(3,5-difluorophenyl)methyl]-3-[[2-(6-fluoro-3-pyridinyl)-4-pyridinyl]oxy]-2-methylbenzamide
CID 171634914
ethane;N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide
CID 171635435
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide?
The IUPAC name of ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide (CID 171635221) is ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide.
What is the SMILES notation for ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide?
The canonical SMILES for ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide is C=C(Nc1cc(Oc2cccc(C(=O)NCc3ccc(F)cc3)c2C)ccn1)C1=NCC=C1.CC.
What is the InChIKey of ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide?
The InChIKey is UXPVDIMPNQHGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2.C2H6/c1-17-22(26(32)30-16-19-8-10-20(27)11-9-19)5-3-7-24(17)33-21-12-14-29-25(15-21)31-18(2)23-6-4-13-28-23;1-2/h3-12,14-15H,2,13,16H2,1H3,(H,29,31)(H,30,32);1-2H3.
What are the key properties of ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide?
ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide has a molecular weight of 472.56 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide is sourced from PubChem (CID 171635221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).