2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid

C21H13FN4O2S — CID 58739814

IUPAC2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(N)nc(SC(C(=O)O)c2ccccc2)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C21H13FN4O2S/c22-14-8-6-12(7-9-14)17-15(10-23)19(25)26-20(16(17)11-24)29-18(21(27)28)13-4-2-1-3-5-13/h1-9,18H,(H2,25,26)(H,27,28)
InChIKeyLPKVQVMWNWUBBK-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.13
Rot. Bonds5

About 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 58739814) has the molecular formula C21H13FN4O2S and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID58739814
Molecular FormulaC21H13FN4O2S
Molecular Weight404.43 g/mol
Exact Mass404.07
IUPAC Name2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESN#Cc1c(N)nc(SC(C(=O)O)c2ccccc2)c(C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C21H13FN4O2S/c22-14-8-6-12(7-9-14)17-15(10-23)19(25)26-20(16(17)11-24)29-18(21(27)28)13-4-2-1-3-5-13/h1-9,18H,(H2,25,26)(H,27,28)
InChIKeyLPKVQVMWNWUBBK-UHFFFAOYSA-N
XLogP4.13
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 58739814) is 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is N#Cc1c(N)nc(SC(C(=O)O)c2ccccc2)c(C#N)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is LPKVQVMWNWUBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O2S/c22-14-8-6-12(7-9-14)17-15(10-23)19(25)26-20(16(17)11-24)29-18(21(27)28)13-4-2-1-3-5-13/h1-9,18H,(H2,25,26)(H,27,28).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 404.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 58739814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).