2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide

C18H20ClFN6O2S — CID 146496310

IUPAC2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide
SMILESCC(CO)NSNc1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1CCCC2
InChIInChI=1S/C18H20ClFN6O2S/c1-10(9-27)24-29-25-16-13-4-2-3-5-26(13)17(15(16)19)18(28)23-11-6-12(8-21)22-14(20)7-11/h6-7,10,24-25,27H,2-5,9H2,1H3,(H,22,23,28)
InChIKeyRUWWUUBTGKFORK-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.08
Rot. Bonds7

About 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide (PubChem CID 146496310) has the molecular formula C18H20ClFN6O2S and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide
PubChem CID146496310
Molecular FormulaC18H20ClFN6O2S
Molecular Weight438.92 g/mol
Exact Mass438.10
IUPAC Name2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide
SMILESCC(CO)NSNc1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1CCCC2
InChIInChI=1S/C18H20ClFN6O2S/c1-10(9-27)24-29-25-16-13-4-2-3-5-26(13)17(15(16)19)18(28)23-11-6-12(8-21)22-14(20)7-11/h6-7,10,24-25,27H,2-5,9H2,1H3,(H,22,23,28)
InChIKeyRUWWUUBTGKFORK-UHFFFAOYSA-N
XLogP3.08
TPSA115.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide with MolForge

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Related Compounds

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 146496660
N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496509
N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 155278819
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496302
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide
CID 155278682
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
CID 155278704
N-(2-cyano-6-fluoro-4-pyridinyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607596
2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496659
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
3-N-(3-chloro-4-fluorophenyl)-1-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073677
1-N-butan-2-yl-3-N-(3-chloro-4-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073922

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide (CID 146496310) is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide is CC(CO)NSNc1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1CCCC2.
What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide?
The InChIKey is RUWWUUBTGKFORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O2S/c1-10(9-27)24-29-25-16-13-4-2-3-5-26(13)17(15(16)19)18(28)23-11-6-12(8-21)22-14(20)7-11/h6-7,10,24-25,27H,2-5,9H2,1H3,(H,22,23,28).
What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide?
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide is sourced from PubChem (CID 146496310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).