5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide

C24H23F3N4OS — CID 167506885

IUPAC5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESCCSc1cc(-c2ccc(C3CC3)cc2)cnc1C(=O)Nc1cc(C(F)(F)F)cnc1NC
InChIInChI=1S/C24H23F3N4OS/c1-3-33-20-10-17(16-8-6-15(7-9-16)14-4-5-14)12-29-21(20)23(32)31-19-11-18(24(25,26)27)13-30-22(19)28-2/h6-14H,3-5H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyXPNGAPMBBHUNEO-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.45
Rot. Bonds7

About 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide

5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 167506885) has the molecular formula C24H23F3N4OS and a molecular weight of 472.54 g/mol. Its IUPAC name is 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
PubChem CID167506885
Molecular FormulaC24H23F3N4OS
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC Name5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESCCSc1cc(-c2ccc(C3CC3)cc2)cnc1C(=O)Nc1cc(C(F)(F)F)cnc1NC
InChIInChI=1S/C24H23F3N4OS/c1-3-33-20-10-17(16-8-6-15(7-9-16)14-4-5-14)12-29-21(20)23(32)31-19-11-18(24(25,26)27)13-30-22(19)28-2/h6-14H,3-5H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyXPNGAPMBBHUNEO-UHFFFAOYSA-N
XLogP6.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide (CID 167506885) is 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide is CCSc1cc(-c2ccc(C3CC3)cc2)cnc1C(=O)Nc1cc(C(F)(F)F)cnc1NC.
What is the InChIKey of 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is XPNGAPMBBHUNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4OS/c1-3-33-20-10-17(16-8-6-15(7-9-16)14-4-5-14)12-29-21(20)23(32)31-19-11-18(24(25,26)27)13-30-22(19)28-2/h6-14H,3-5H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide?
5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 167506885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).