6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine

C26H27F3N4S — CID 166716770

IUPAC6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCC1CCCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)C1
InChIInChI=1S/C26H27F3N4S/c1-17-6-5-15-33(16-17)23-9-4-10-24(31-23)34-32-22-14-13-21(26(27,28)29)25(30-22)20-8-3-2-7-19(20)18-11-12-18/h2-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1H3,(H,30,32)
InChIKeyVVCMXRSGLMMPFW-UHFFFAOYSA-N
MW484.59 g/mol
LogP7.40
Rot. Bonds6

About 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine

6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 166716770) has the molecular formula C26H27F3N4S and a molecular weight of 484.59 g/mol. Its IUPAC name is 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID166716770
Molecular FormulaC26H27F3N4S
Molecular Weight484.59 g/mol
Exact Mass484.19
IUPAC Name6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCC1CCCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)C1
InChIInChI=1S/C26H27F3N4S/c1-17-6-5-15-33(16-17)23-9-4-10-24(31-23)34-32-22-14-13-21(26(27,28)29)25(30-22)20-8-3-2-7-19(20)18-11-12-18/h2-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1H3,(H,30,32)
InChIKeyVVCMXRSGLMMPFW-UHFFFAOYSA-N
XLogP7.40
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 57.40
H-Bond Donors ≤ 51
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 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine (CID 166716770) is 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine is CC1CCCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4C4CC4)n3)n2)C1.
What is the InChIKey of 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VVCMXRSGLMMPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4S/c1-17-6-5-15-33(16-17)23-9-4-10-24(31-23)34-32-22-14-13-21(26(27,28)29)25(30-22)20-8-3-2-7-19(20)18-11-12-18/h2-4,7-10,13-14,17-18H,5-6,11-12,15-16H2,1H3,(H,30,32).
What are the key properties of 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine?
6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 484.59 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 166716770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).