5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide

C18H16ClF3N4O2S — CID 135258323

IUPAC5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide
SMILESNC(=S)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](F)C1
InChIInChI=1S/C18H16ClF3N4O2S/c19-18(21,22)28-13-3-1-12(2-4-13)25-17(27)10-7-14(15(23)29)16(24-8-10)26-6-5-11(20)9-26/h1-4,7-8,11H,5-6,9H2,(H2,23,29)(H,25,27)/t11-/m1/s1
InChIKeyHFOYCFRZSOXISE-LLVKDONJSA-N
MW444.87 g/mol
LogP3.68
Rot. Bonds6

About 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide

5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 135258323) has the molecular formula C18H16ClF3N4O2S and a molecular weight of 444.87 g/mol. Its IUPAC name is 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID135258323
Molecular FormulaC18H16ClF3N4O2S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC Name5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide
SMILESNC(=S)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](F)C1
InChIInChI=1S/C18H16ClF3N4O2S/c19-18(21,22)28-13-3-1-12(2-4-13)25-17(27)10-7-14(15(23)29)16(24-8-10)26-6-5-11(20)9-26/h1-4,7-8,11H,5-6,9H2,(H2,23,29)(H,25,27)/t11-/m1/s1
InChIKeyHFOYCFRZSOXISE-LLVKDONJSA-N
XLogP3.68
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-fluoropyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 123812201
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 142402507
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(3-methyl-1,2,3,4-tetrahydropyrazin-2-yl)pyridine-3-carboxamide
CID 162613470
5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxyamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146186595
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide
CID 166662324
5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 145388899
5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide
CID 139577567
N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135258178
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2H-tetrazol-5-yl)pyridine-3-carboxamide
CID 135258202
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 163210769
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 118919306
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 175217408

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide (CID 135258323) is 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide is NC(=S)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC[C@@H](F)C1.
What is the InChIKey of 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is HFOYCFRZSOXISE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2S/c19-18(21,22)28-13-3-1-12(2-4-13)25-17(27)10-7-14(15(23)29)16(24-8-10)26-6-5-11(20)9-26/h1-4,7-8,11H,5-6,9H2,(H2,23,29)(H,25,27)/t11-/m1/s1.
What are the key properties of 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide?
5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 444.87 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 135258323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).