N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide

C21H14F3N5OS — CID 118009659

IUPACN-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide
SMILESO=C(Nc1ccc(-c2cn(-c3nccs3)nc2C2CC2)cn1)c1c(F)ccc(F)c1F
InChIInChI=1S/C21H14F3N5OS/c22-14-4-5-15(23)18(24)17(14)20(30)27-16-6-3-12(9-26-16)13-10-29(21-25-7-8-31-21)28-19(13)11-1-2-11/h3-11H,1-2H2,(H,26,27,30)
InChIKeyGCNCMUFSQNJJPA-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.94
Rot. Bonds5

About N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide

N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide (PubChem CID 118009659) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide
PubChem CID118009659
Molecular FormulaC21H14F3N5OS
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC NameN-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide
SMILESO=C(Nc1ccc(-c2cn(-c3nccs3)nc2C2CC2)cn1)c1c(F)ccc(F)c1F
InChIInChI=1S/C21H14F3N5OS/c22-14-4-5-15(23)18(24)17(14)20(30)27-16-6-3-12(9-26-16)13-10-29(21-25-7-8-31-21)28-19(13)11-1-2-11/h3-11H,1-2H2,(H,26,27,30)
InChIKeyGCNCMUFSQNJJPA-UHFFFAOYSA-N
XLogP4.94
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide?
The IUPAC name of N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide (CID 118009659) is N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide.
What is the SMILES notation for N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide?
The canonical SMILES for N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide is O=C(Nc1ccc(-c2cn(-c3nccs3)nc2C2CC2)cn1)c1c(F)ccc(F)c1F.
What is the InChIKey of N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide?
The InChIKey is GCNCMUFSQNJJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c22-14-4-5-15(23)18(24)17(14)20(30)27-16-6-3-12(9-26-16)13-10-29(21-25-7-8-31-21)28-19(13)11-1-2-11/h3-11H,1-2H2,(H,26,27,30).
What are the key properties of N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide?
N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide has a molecular weight of 441.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-cyclopropyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-2-pyridinyl]-2,3,6-trifluorobenzamide is sourced from PubChem (CID 118009659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).