2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C32H26F2N4O3 — CID 90162515

IUPAC2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cc2cc(=O)[nH]c3ccccc23)ccc1F
InChIInChI=1S/C32H26F2N4O3/c1-35-32(41)25-16-20(11-12-26(25)34)24-9-5-13-36-31(24)28(15-19-6-4-7-22(33)14-19)38-30(40)18-21-17-29(39)37-27-10-3-2-8-23(21)27/h2-14,16-17,28H,15,18H2,1H3,(H,35,41)(H,37,39)(H,38,40)/t28-/m0/s1
InChIKeyFJKKEJQFFOADIG-NDEPHWFRSA-N
MW552.58 g/mol
LogP4.87
Rot. Bonds8

About 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 90162515) has the molecular formula C32H26F2N4O3 and a molecular weight of 552.58 g/mol. Its IUPAC name is 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID90162515
Molecular FormulaC32H26F2N4O3
Molecular Weight552.58 g/mol
Exact Mass552.20
IUPAC Name2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cc2cc(=O)[nH]c3ccccc23)ccc1F
InChIInChI=1S/C32H26F2N4O3/c1-35-32(41)25-16-20(11-12-26(25)34)24-9-5-13-36-31(24)28(15-19-6-4-7-22(33)14-19)38-30(40)18-21-17-29(39)37-27-10-3-2-8-23(21)27/h2-14,16-17,28H,15,18H2,1H3,(H,35,41)(H,37,39)(H,38,40)/t28-/m0/s1
InChIKeyFJKKEJQFFOADIG-NDEPHWFRSA-N
XLogP4.87
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 90162515) is 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cc2cc(=O)[nH]c3ccccc23)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is FJKKEJQFFOADIG-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H26F2N4O3/c1-35-32(41)25-16-20(11-12-26(25)34)24-9-5-13-36-31(24)28(15-19-6-4-7-22(33)14-19)38-30(40)18-21-17-29(39)37-27-10-3-2-8-23(21)27/h2-14,16-17,28H,15,18H2,1H3,(H,35,41)(H,37,39)(H,38,40)/t28-/m0/s1.
What are the key properties of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 552.58 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-(2-oxo-1H-quinolin-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 90162515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).