6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide

C27H21F4N5O2S — CID 167512272

IUPAC6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1nccs1)c1cnc(N2CCCc3ccccc32)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H21F4N5O2S/c28-20-11-17(10-19(13-20)27(29,30)31)26(38)35-21-12-18(25(37)34-15-23-32-7-9-39-23)14-33-24(21)36-8-3-5-16-4-1-2-6-22(16)36/h1-2,4,6-7,9-14H,3,5,8,15H2,(H,34,37)(H,35,38)
InChIKeyVYHLRRNTFJEHSU-UHFFFAOYSA-N
MW555.56 g/mol
LogP5.96
Rot. Bonds6

About 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide

6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 167512272) has the molecular formula C27H21F4N5O2S and a molecular weight of 555.56 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
PubChem CID167512272
Molecular FormulaC27H21F4N5O2S
Molecular Weight555.56 g/mol
Exact Mass555.14
IUPAC Name6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1nccs1)c1cnc(N2CCCc3ccccc32)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H21F4N5O2S/c28-20-11-17(10-19(13-20)27(29,30)31)26(38)35-21-12-18(25(37)34-15-23-32-7-9-39-23)14-33-24(21)36-8-3-5-16-4-1-2-6-22(16)36/h1-2,4,6-7,9-14H,3,5,8,15H2,(H,34,37)(H,35,38)
InChIKeyVYHLRRNTFJEHSU-UHFFFAOYSA-N
XLogP5.96
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide (CID 167512272) is 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide is O=C(NCc1nccs1)c1cnc(N2CCCc3ccccc32)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is VYHLRRNTFJEHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2S/c28-20-11-17(10-19(13-20)27(29,30)31)26(38)35-21-12-18(25(37)34-15-23-32-7-9-39-23)14-33-24(21)36-8-3-5-16-4-1-2-6-22(16)36/h1-2,4,6-7,9-14H,3,5,8,15H2,(H,34,37)(H,35,38).
What are the key properties of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?
6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 555.56 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167512272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).