N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide

C23H19FN4O2S — CID 169217727

IUPACN-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1ccnc(-c2cc(C)cc(C(=O)NNSc3ccccc3F)c2)c1
InChIInChI=1S/C23H19FN4O2S/c1-3-22(29)26-14-16-8-9-25-20(12-16)17-10-15(2)11-18(13-17)23(30)27-28-31-21-7-5-4-6-19(21)24/h1,4-13,28H,14H2,2H3,(H,26,29)(H,27,30)
InChIKeyMGCUFTIDMLAPRE-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.39
Rot. Bonds7

About N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide

N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide (PubChem CID 169217727) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide
PubChem CID169217727
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC NameN-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1ccnc(-c2cc(C)cc(C(=O)NNSc3ccccc3F)c2)c1
InChIInChI=1S/C23H19FN4O2S/c1-3-22(29)26-14-16-8-9-25-20(12-16)17-10-15(2)11-18(13-17)23(30)27-28-31-21-7-5-4-6-19(21)24/h1,4-13,28H,14H2,2H3,(H,26,29)(H,27,30)
InChIKeyMGCUFTIDMLAPRE-UHFFFAOYSA-N
XLogP3.39
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide?
The IUPAC name of N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide (CID 169217727) is N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide.
What is the SMILES notation for N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide?
The canonical SMILES for N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide is C#CC(=O)NCc1ccnc(-c2cc(C)cc(C(=O)NNSc3ccccc3F)c2)c1.
What is the InChIKey of N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide?
The InChIKey is MGCUFTIDMLAPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-3-22(29)26-14-16-8-9-25-20(12-16)17-10-15(2)11-18(13-17)23(30)27-28-31-21-7-5-4-6-19(21)24/h1,4-13,28H,14H2,2H3,(H,26,29)(H,27,30).
What are the key properties of N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide?
N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide has a molecular weight of 434.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[[(2-fluorophenyl)sulfanylamino]carbamoyl]-5-methylphenyl]-4-pyridinyl]methyl]prop-2-ynamide is sourced from PubChem (CID 169217727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).