N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine

C18H12F6N4S — CID 166716551

IUPACN-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESNc1cccc(SNc2ccc(C(F)(F)F)c(-c3cccc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C18H12F6N4S/c19-17(20,21)11-4-1-3-10(9-11)16-12(18(22,23)24)7-8-14(27-16)28-29-15-6-2-5-13(25)26-15/h1-9H,(H2,25,26)(H,27,28)
InChIKeyMQHDTFFQPGLPKT-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.88
Rot. Bonds4

About N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine

N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine (PubChem CID 166716551) has the molecular formula C18H12F6N4S and a molecular weight of 430.38 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine
PubChem CID166716551
Molecular FormulaC18H12F6N4S
Molecular Weight430.38 g/mol
Exact Mass430.07
IUPAC NameN-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine
SMILESNc1cccc(SNc2ccc(C(F)(F)F)c(-c3cccc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C18H12F6N4S/c19-17(20,21)11-4-1-3-10(9-11)16-12(18(22,23)24)7-8-14(27-16)28-29-15-6-2-5-13(25)26-15/h1-9H,(H2,25,26)(H,27,28)
InChIKeyMQHDTFFQPGLPKT-UHFFFAOYSA-N
XLogP5.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine (CID 166716551) is N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine is Nc1cccc(SNc2ccc(C(F)(F)F)c(-c3cccc(C(F)(F)F)c3)n2)n1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine?
The InChIKey is MQHDTFFQPGLPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4S/c19-17(20,21)11-4-1-3-10(9-11)16-12(18(22,23)24)7-8-14(27-16)28-29-15-6-2-5-13(25)26-15/h1-9H,(H2,25,26)(H,27,28).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine?
N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine has a molecular weight of 430.38 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfanyl]-5-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 166716551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).