methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate

C19H19ClF2N4O3S — CID 126487779

IUPACmethyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate
SMILESC/N=C(\N)S[C@](C)(Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(=O)OC
InChIInChI=1S/C19H19ClF2N4O3S/c1-19(17(28)29-3,30-18(23)24-2)8-10-6-12(7-13(21)15(10)22)26-16(27)14-5-4-11(20)9-25-14/h4-7,9H,8H2,1-3H3,(H2,23,24)(H,26,27)/t19-/m1/s1
InChIKeySAMGJKQHNIZPCH-LJQANCHMSA-N
MW456.90 g/mol
LogP3.42
Rot. Bonds6

About methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate

methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate (PubChem CID 126487779) has the molecular formula C19H19ClF2N4O3S and a molecular weight of 456.90 g/mol. Its IUPAC name is methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate
PubChem CID126487779
Molecular FormulaC19H19ClF2N4O3S
Molecular Weight456.90 g/mol
Exact Mass456.08
IUPAC Namemethyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate
SMILESC/N=C(\N)S[C@](C)(Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(=O)OC
InChIInChI=1S/C19H19ClF2N4O3S/c1-19(17(28)29-3,30-18(23)24-2)8-10-6-12(7-13(21)15(10)22)26-16(27)14-5-4-11(20)9-25-14/h4-7,9H,8H2,1-3H3,(H2,23,24)(H,26,27)/t19-/m1/s1
InChIKeySAMGJKQHNIZPCH-LJQANCHMSA-N
XLogP3.42
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Example 1 (WO2011029803)
CID 50938551
example 92 (WO2012095521)
CID 50913216
example 2 [WO2013004676]
CID 71202307
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 51039270
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 53241150
CID 54577822
CID 54577822
5-Chloro-pyridine-2-carboxylic acid [3-((R)-5-amino-3,6,6-trimethyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
CID 66562362
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67463314
N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5lambda6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 85471653
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118441141
(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866347
(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866474

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate?
The IUPAC name of methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate (CID 126487779) is methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate?
The canonical SMILES for methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate is C/N=C(\N)S[C@](C)(Cc1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate?
The InChIKey is SAMGJKQHNIZPCH-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19ClF2N4O3S/c1-19(17(28)29-3,30-18(23)24-2)8-10-6-12(7-13(21)15(10)22)26-16(27)14-5-4-11(20)9-25-14/h4-7,9H,8H2,1-3H3,(H2,23,24)(H,26,27)/t19-/m1/s1.
What are the key properties of methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate?
methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate has a molecular weight of 456.90 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-2-methyl-2-(N'-methylcarbamimidoyl)sulfanylpropanoate is sourced from PubChem (CID 126487779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).