(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide

C22H22F2N4O3S — CID 67207496

IUPAC(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
SMILESNc1ccc(CNC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)C(O)Cc2cccs2)cn1
InChIInChI=1S/C22H22F2N4O3S/c23-16-5-3-13(8-17(16)24)9-18(21(30)27-12-14-4-6-20(25)26-11-14)28-22(31)19(29)10-15-2-1-7-32-15/h1-8,11,18-19,29H,9-10,12H2,(H2,25,26)(H,27,30)(H,28,31)/t18-,19?/m0/s1
InChIKeyDQPZWMBDFGDDSL-OYKVQYDMSA-N
MW460.51 g/mol
LogP1.95
Rot. Bonds9

About (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide

(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide (PubChem CID 67207496) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
PubChem CID67207496
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
SMILESNc1ccc(CNC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)C(O)Cc2cccs2)cn1
InChIInChI=1S/C22H22F2N4O3S/c23-16-5-3-13(8-17(16)24)9-18(21(30)27-12-14-4-6-20(25)26-11-14)28-22(31)19(29)10-15-2-1-7-32-15/h1-8,11,18-19,29H,9-10,12H2,(H2,25,26)(H,27,30)(H,28,31)/t18-,19?/m0/s1
InChIKeyDQPZWMBDFGDDSL-OYKVQYDMSA-N
XLogP1.95
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
CID 52916947
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
CID 68526005
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
CID 68531591
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 67029890
N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
CID 67029493
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
CID 67029722
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide?
The IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide (CID 67207496) is (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide is Nc1ccc(CNC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)C(O)Cc2cccs2)cn1.
What is the InChIKey of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide?
The InChIKey is DQPZWMBDFGDDSL-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c23-16-5-3-13(8-17(16)24)9-18(21(30)27-12-14-4-6-20(25)26-11-14)28-22(31)19(29)10-15-2-1-7-32-15/h1-8,11,18-19,29H,9-10,12H2,(H2,25,26)(H,27,30)(H,28,31)/t18-,19?/m0/s1.
What are the key properties of (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide?
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide has a molecular weight of 460.51 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide is sourced from PubChem (CID 67207496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).