5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide

C26H22F4N6O2 — CID 167512373

IUPAC5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncc(C(=O)NCc2ccnn2C)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H22F4N6O2/c1-15-5-3-4-6-21(15)34-23-22(35-25(38)16-9-18(26(28,29)30)12-19(27)10-16)11-17(13-31-23)24(37)32-14-20-7-8-33-36(20)2/h3-13H,14H2,1-2H3,(H,31,34)(H,32,37)(H,35,38)
InChIKeyRNESJMONQIAVQF-UHFFFAOYSA-N
MW526.49 g/mol
LogP5.21
Rot. Bonds7

About 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide

5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide (PubChem CID 167512373) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide
PubChem CID167512373
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncc(C(=O)NCc2ccnn2C)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H22F4N6O2/c1-15-5-3-4-6-21(15)34-23-22(35-25(38)16-9-18(26(28,29)30)12-19(27)10-16)11-17(13-31-23)24(37)32-14-20-7-8-33-36(20)2/h3-13H,14H2,1-2H3,(H,31,34)(H,32,37)(H,35,38)
InChIKeyRNESJMONQIAVQF-UHFFFAOYSA-N
XLogP5.21
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide (CID 167512373) is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide is Cc1ccccc1Nc1ncc(C(=O)NCc2ccnn2C)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide?
The InChIKey is RNESJMONQIAVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-15-5-3-4-6-21(15)34-23-22(35-25(38)16-9-18(26(28,29)30)12-19(27)10-16)11-17(13-31-23)24(37)32-14-20-7-8-33-36(20)2/h3-13H,14H2,1-2H3,(H,31,34)(H,32,37)(H,35,38).
What are the key properties of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide?
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(2-methylpyrazol-3-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 167512373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).