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HKNFPXFVGINBEC-UHFFFAOYSA-N

C29H21ClF3N9O2 — CID 53492492

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H21ClF3N9O2/c1-16-10-17(13-34)11-21(27(43)35-2)25(16)37-28(44)24-12-20(39-42(24)26-22(30)4-3-9-36-26)14-41-15-23(38-40-41)18-5-7-19(8-6-18)29(31,32)33/h3-12,15H,14H2,1-2H3,(H,35,43)(H,37,44)
InChIKeyHKNFPXFVGINBEC-UHFFFAOYSA-N
MW620.00 g/mol
LogP5.04
Rot. Bonds7

About HKNFPXFVGINBEC-UHFFFAOYSA-N

HKNFPXFVGINBEC-UHFFFAOYSA-N (PubChem CID 53492492) has the molecular formula C29H21ClF3N9O2 and a molecular weight of 620.00 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameHKNFPXFVGINBEC-UHFFFAOYSA-N
PubChem CID53492492
Molecular FormulaC29H21ClF3N9O2
Molecular Weight620.00 g/mol
Exact Mass619.15
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H21ClF3N9O2/c1-16-10-17(13-34)11-21(27(43)35-2)25(16)37-28(44)24-12-20(39-42(24)26-22(30)4-3-9-36-26)14-41-15-23(38-40-41)18-5-7-19(8-6-18)29(31,32)33/h3-12,15H,14H2,1-2H3,(H,35,43)(H,37,44)
InChIKeyHKNFPXFVGINBEC-UHFFFAOYSA-N
XLogP5.04
TPSA143.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.00
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of HKNFPXFVGINBEC-UHFFFAOYSA-N?
The IUPAC name of HKNFPXFVGINBEC-UHFFFAOYSA-N (CID 53492492) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for HKNFPXFVGINBEC-UHFFFAOYSA-N?
The canonical SMILES for HKNFPXFVGINBEC-UHFFFAOYSA-N is CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl.
What is the InChIKey of HKNFPXFVGINBEC-UHFFFAOYSA-N?
The InChIKey is HKNFPXFVGINBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N9O2/c1-16-10-17(13-34)11-21(27(43)35-2)25(16)37-28(44)24-12-20(39-42(24)26-22(30)4-3-9-36-26)14-41-15-23(38-40-41)18-5-7-19(8-6-18)29(31,32)33/h3-12,15H,14H2,1-2H3,(H,35,43)(H,37,44).
What are the key properties of HKNFPXFVGINBEC-UHFFFAOYSA-N?
HKNFPXFVGINBEC-UHFFFAOYSA-N has a molecular weight of 620.00 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for HKNFPXFVGINBEC-UHFFFAOYSA-N is sourced from PubChem (CID 53492492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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