5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H25F3N4O3 — CID 135215902

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2cc(=O)[nH]c3ccccc23)ccc1F
InChIInChI=1S/C31H25F3N4O3/c32-20-10-17(11-21(33)16-20)12-27(38-29(40)15-19-14-28(39)37-26-6-2-1-4-22(19)26)30-23(5-3-9-36-30)18-7-8-25(34)24(13-18)31(35)41/h1-11,13-14,16,27,29,38,40H,12,15H2,(H2,35,41)(H,37,39)/t27-,29?/m0/s1
InChIKeyKLLPFPDBXPDDBZ-BVOOQYFDSA-N
MW558.56 g/mol
LogP4.54
Rot. Bonds9

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215902) has the molecular formula C31H25F3N4O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID135215902
Molecular FormulaC31H25F3N4O3
Molecular Weight558.56 g/mol
Exact Mass558.19
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2cc(=O)[nH]c3ccccc23)ccc1F
InChIInChI=1S/C31H25F3N4O3/c32-20-10-17(11-21(33)16-20)12-27(38-29(40)15-19-14-28(39)37-26-6-2-1-4-22(19)26)30-23(5-3-9-36-30)18-7-8-25(34)24(13-18)31(35)41/h1-11,13-14,16,27,29,38,40H,12,15H2,(H2,35,41)(H,37,39)/t27-,29?/m0/s1
InChIKeyKLLPFPDBXPDDBZ-BVOOQYFDSA-N
XLogP4.54
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215902) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2cc(=O)[nH]c3ccccc23)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is KLLPFPDBXPDDBZ-BVOOQYFDSA-N. The full InChI is InChI=1S/C31H25F3N4O3/c32-20-10-17(11-21(33)16-20)12-27(38-29(40)15-19-14-28(39)37-26-6-2-1-4-22(19)26)30-23(5-3-9-36-30)18-7-8-25(34)24(13-18)31(35)41/h1-11,13-14,16,27,29,38,40H,12,15H2,(H2,35,41)(H,37,39)/t27-,29?/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 558.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(2-oxo-1H-quinolin-4-yl)ethyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).