6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide

C19H15BrF4N6O2 — CID 167512351

IUPAC6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2nn(C)cc2Br)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H15BrF4N6O2/c1-25-17(31)10-5-14(16(26-7-10)28-15-13(20)8-30(2)29-15)27-18(32)9-3-11(19(22,23)24)6-12(21)4-9/h3-8H,1-2H3,(H,25,31)(H,27,32)(H,26,28,29)
InChIKeyDTUATVSSRSIEAJ-UHFFFAOYSA-N
MW515.27 g/mol
LogP4.09
Rot. Bonds5

About 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide

6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 167512351) has the molecular formula C19H15BrF4N6O2 and a molecular weight of 515.27 g/mol. Its IUPAC name is 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
PubChem CID167512351
Molecular FormulaC19H15BrF4N6O2
Molecular Weight515.27 g/mol
Exact Mass514.04
IUPAC Name6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2nn(C)cc2Br)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H15BrF4N6O2/c1-25-17(31)10-5-14(16(26-7-10)28-15-13(20)8-30(2)29-15)27-18(32)9-3-11(19(22,23)24)6-12(21)4-9/h3-8H,1-2H3,(H,25,31)(H,27,32)(H,26,28,29)
InChIKeyDTUATVSSRSIEAJ-UHFFFAOYSA-N
XLogP4.09
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.27
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide (CID 167512351) is 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2nn(C)cc2Br)c(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide?
The InChIKey is DTUATVSSRSIEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4N6O2/c1-25-17(31)10-5-14(16(26-7-10)28-15-13(20)8-30(2)29-15)27-18(32)9-3-11(19(22,23)24)6-12(21)4-9/h3-8H,1-2H3,(H,25,31)(H,27,32)(H,26,28,29).
What are the key properties of 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide?
6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 515.27 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-1-methylpyrazol-3-yl)amino]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 167512351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).