N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide

C26H25FN6O3S — CID 59823034

IUPACN-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(NC(=O)N3CCN(c4ccccc4)C3=S)cc2F)ccn1)N1CCCC1
InChIInChI=1S/C26H25FN6O3S/c27-21-16-18(29-25(35)33-15-14-32(26(33)37)19-6-2-1-3-7-19)8-9-22(21)36-20-10-11-28-23(17-20)30-24(34)31-12-4-5-13-31/h1-3,6-11,16-17H,4-5,12-15H2,(H,29,35)(H,28,30,34)
InChIKeyFCDCOKXAKLNILW-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.28
Rot. Bonds5

About N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide

N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide (PubChem CID 59823034) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide
PubChem CID59823034
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC NameN-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(NC(=O)N3CCN(c4ccccc4)C3=S)cc2F)ccn1)N1CCCC1
InChIInChI=1S/C26H25FN6O3S/c27-21-16-18(29-25(35)33-15-14-32(26(33)37)19-6-2-1-3-7-19)8-9-22(21)36-20-10-11-28-23(17-20)30-24(34)31-12-4-5-13-31/h1-3,6-11,16-17H,4-5,12-15H2,(H,29,35)(H,28,30,34)
InChIKeyFCDCOKXAKLNILW-UHFFFAOYSA-N
XLogP5.28
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 89003451
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CID 23153391
N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-2-oxo-1-phenyl-5-pyrazin-2-ylpyridine-3-carboxamide
CID 58268724
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 86602173
N-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177372
N-(4-fluorophenyl)-N'-[3-fluoro-4-[6-(pyrrolidine-1-carbonylamino)pyrimidin-4-yl]oxyphenyl]propanediamide
CID 23153359
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
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N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
3-amino-N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-methyl-2-oxo-1H-imidazole-5-carbonyl]amino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide
CID 175548235
1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68688918
N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233969
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonyl]amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide
CID 164626343

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide (CID 59823034) is N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide is O=C(Nc1cc(Oc2ccc(NC(=O)N3CCN(c4ccccc4)C3=S)cc2F)ccn1)N1CCCC1.
What is the InChIKey of N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide?
The InChIKey is FCDCOKXAKLNILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c27-21-16-18(29-25(35)33-15-14-32(26(33)37)19-6-2-1-3-7-19)8-9-22(21)36-20-10-11-28-23(17-20)30-24(34)31-12-4-5-13-31/h1-3,6-11,16-17H,4-5,12-15H2,(H,29,35)(H,28,30,34).
What are the key properties of N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide?
N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]-3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide is sourced from PubChem (CID 59823034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).