2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide

C19H18ClF2N3O2S — CID 146496060

IUPAC2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide
SMILESCC1(NSc2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C=CCC3)COC1
InChIInChI=1S/C19H18ClF2N3O2S/c1-19(9-27-10-19)24-28-17-14-4-2-3-7-25(14)16(15(17)20)18(26)23-11-5-6-12(21)13(22)8-11/h2,4-6,8,24H,3,7,9-10H2,1H3,(H,23,26)
InChIKeyRKDOCQZBNHTPTM-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.47
Rot. Bonds5

About 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide

2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide (PubChem CID 146496060) has the molecular formula C19H18ClF2N3O2S and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide
PubChem CID146496060
Molecular FormulaC19H18ClF2N3O2S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Name2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide
SMILESCC1(NSc2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C=CCC3)COC1
InChIInChI=1S/C19H18ClF2N3O2S/c1-19(9-27-10-19)24-28-17-14-4-2-3-7-25(14)16(15(17)20)18(26)23-11-5-6-12(21)13(22)8-11/h2,4-6,8,24H,3,7,9-10H2,1H3,(H,23,26)
InChIKeyRKDOCQZBNHTPTM-UHFFFAOYSA-N
XLogP4.47
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6-dihydroindolizine-3-carboxamide
CID 146496059
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496169
N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide
CID 146496350
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496096
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496196
2-chloro-N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
CID 146496435
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496202
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
CID 146496069
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496341
2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496283
N-(3-cyano-4-fluorophenyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide
CID 155278812
1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285261

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide (CID 146496060) is 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide is CC1(NSc2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)n3c2C=CCC3)COC1.
What is the InChIKey of 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide?
The InChIKey is RKDOCQZBNHTPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2S/c1-19(9-27-10-19)24-28-17-14-4-2-3-7-25(14)16(15(17)20)18(26)23-11-5-6-12(21)13(22)8-11/h2,4-6,8,24H,3,7,9-10H2,1H3,(H,23,26).
What are the key properties of 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide?
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide has a molecular weight of 425.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)amino]sulfanyl-5,6-dihydroindolizine-3-carboxamide is sourced from PubChem (CID 146496060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).