3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide

C30H31FN4O3 — CID 69219984

IUPAC3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide
SMILESC[C@H](Cc1cccc(C(=O)NCc2ccc(-c3ccc(O)cc3)cc2F)c1)NC[C@H](O)c1ccc(N)nc1
InChIInChI=1S/C30H31FN4O3/c1-19(33-18-28(37)25-9-12-29(32)34-17-25)13-20-3-2-4-23(14-20)30(38)35-16-24-6-5-22(15-27(24)31)21-7-10-26(36)11-8-21/h2-12,14-15,17,19,28,33,36-37H,13,16,18H2,1H3,(H2,32,34)(H,35,38)/t19-,28+/m1/s1
InChIKeyXEQROJIRXKPLIE-GDJIYFAZSA-N
MW514.60 g/mol
LogP4.36
Rot. Bonds10

About 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide

3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide (PubChem CID 69219984) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide
PubChem CID69219984
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide
SMILESC[C@H](Cc1cccc(C(=O)NCc2ccc(-c3ccc(O)cc3)cc2F)c1)NC[C@H](O)c1ccc(N)nc1
InChIInChI=1S/C30H31FN4O3/c1-19(33-18-28(37)25-9-12-29(32)34-17-25)13-20-3-2-4-23(14-20)30(38)35-16-24-6-5-22(15-27(24)31)21-7-10-26(36)11-8-21/h2-12,14-15,17,19,28,33,36-37H,13,16,18H2,1H3,(H2,32,34)(H,35,38)/t19-,28+/m1/s1
InChIKeyXEQROJIRXKPLIE-GDJIYFAZSA-N
XLogP4.36
TPSA120.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 16222940
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid
CID 16223251
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045421
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045453
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045719
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046044
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118046098
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)phenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118046538
N-[3-(5-Carbamimidoyl-2-hydroxy-phenyl)-propyl]-4-pyridin-3-yl-benzamide
CID 136058176
6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-4-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroisoindol-1-one
CID 164610297
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 118045559
4-[2-amino-5-(2-methyl-2H-pyrrol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118056040

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide (CID 69219984) is 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide is C[C@H](Cc1cccc(C(=O)NCc2ccc(-c3ccc(O)cc3)cc2F)c1)NC[C@H](O)c1ccc(N)nc1.
What is the InChIKey of 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide?
The InChIKey is XEQROJIRXKPLIE-GDJIYFAZSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-19(33-18-28(37)25-9-12-29(32)34-17-25)13-20-3-2-4-23(14-20)30(38)35-16-24-6-5-22(15-27(24)31)21-7-10-26(36)11-8-21/h2-12,14-15,17,19,28,33,36-37H,13,16,18H2,1H3,(H2,32,34)(H,35,38)/t19-,28+/m1/s1.
What are the key properties of 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide?
3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide has a molecular weight of 514.60 g/mol, XLogP of 4.36, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[[2-fluoro-4-(4-hydroxyphenyl)phenyl]methyl]benzamide is sourced from PubChem (CID 69219984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).