1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide

C19H17F3N4OS — CID 135262487

IUPAC1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide
SMILESCCSc1nccc2cc(C(=O)Nc3cc(C(F)(F)F)cnc3NC)ccc12
InChIInChI=1S/C19H17F3N4OS/c1-3-28-18-14-5-4-12(8-11(14)6-7-24-18)17(27)26-15-9-13(19(20,21)22)10-25-16(15)23-2/h4-10H,3H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyRSKFZZHBWQJDNP-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.05
Rot. Bonds5

About 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide

1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide (PubChem CID 135262487) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide
PubChem CID135262487
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide
SMILESCCSc1nccc2cc(C(=O)Nc3cc(C(F)(F)F)cnc3NC)ccc12
InChIInChI=1S/C19H17F3N4OS/c1-3-28-18-14-5-4-12(8-11(14)6-7-24-18)17(27)26-15-9-13(19(20,21)22)10-25-16(15)23-2/h4-10H,3H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyRSKFZZHBWQJDNP-UHFFFAOYSA-N
XLogP5.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyrazine-2-carboxamide
CID 118148696
5-(4-cyclopropylphenyl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
CID 167506885
2-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 162564794
3-chloro-N'-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]benzohydrazide
CID 137476979
5-(3-cyclopropyl-1,2,4-triazin-6-yl)-3-ethylsulfanyl-N-[2-(methylamino)-5-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]pyridine-2-carboxamide
CID 167506775
N-[2-(methylsulfanylamino)-5-(trifluoromethyl)-3-pyridinyl]furan-2-carboxamide
CID 10267859
N-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-ethylsulfanylnaphthalene-2-carboxamide
CID 163948303
N-[2-(methanesulfonamido)-5-(trifluoromethyl)-3-pyridinyl]-3-methylbenzamide
CID 3072238
3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carbohydrazide
CID 118392765
3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethylamino)-4-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 150785673
N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide
CID 138606825
N-[2-(ethylsulfanylamino)-5-(trifluoromethyl)-3-pyridinyl]cyclohexanecarboxamide
CID 10154714

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide?
The IUPAC name of 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide (CID 135262487) is 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide?
The canonical SMILES for 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide is CCSc1nccc2cc(C(=O)Nc3cc(C(F)(F)F)cnc3NC)ccc12.
What is the InChIKey of 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide?
The InChIKey is RSKFZZHBWQJDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c1-3-28-18-14-5-4-12(8-11(14)6-7-24-18)17(27)26-15-9-13(19(20,21)22)10-25-16(15)23-2/h4-10H,3H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide?
1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 135262487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).