5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine

C21H16FN3OS — CID 87420173

IUPAC5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine
SMILESC#Cc1c(Sc2cnc(N)c(Oc3ccc(F)cc3)c2)ccnc1/C=C\C
InChIInChI=1S/C21H16FN3OS/c1-3-5-18-17(4-2)20(10-11-24-18)27-16-12-19(21(23)25-13-16)26-15-8-6-14(22)7-9-15/h2-3,5-13H,1H3,(H2,23,25)/b5-3-
InChIKeyMXJMMQLRXAYOMR-HYXAFXHYSA-N
MW377.44 g/mol
LogP5.16
Rot. Bonds5

About 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine

5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine (PubChem CID 87420173) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine
PubChem CID87420173
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine
SMILESC#Cc1c(Sc2cnc(N)c(Oc3ccc(F)cc3)c2)ccnc1/C=C\C
InChIInChI=1S/C21H16FN3OS/c1-3-5-18-17(4-2)20(10-11-24-18)27-16-12-19(21(23)25-13-16)26-15-8-6-14(22)7-9-15/h2-3,5-13H,1H3,(H2,23,25)/b5-3-
InChIKeyMXJMMQLRXAYOMR-HYXAFXHYSA-N
XLogP5.16
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine?
The IUPAC name of 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine (CID 87420173) is 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine.
What is the SMILES notation for 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine?
The canonical SMILES for 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine is C#Cc1c(Sc2cnc(N)c(Oc3ccc(F)cc3)c2)ccnc1/C=C\C.
What is the InChIKey of 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine?
The InChIKey is MXJMMQLRXAYOMR-HYXAFXHYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c1-3-5-18-17(4-2)20(10-11-24-18)27-16-12-19(21(23)25-13-16)26-15-8-6-14(22)7-9-15/h2-3,5-13H,1H3,(H2,23,25)/b5-3-.
What are the key properties of 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine?
5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine has a molecular weight of 377.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethynyl-2-[(Z)-prop-1-enyl]-4-pyridinyl]sulfanyl]-3-(4-fluorophenoxy)pyridin-2-amine is sourced from PubChem (CID 87420173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).