N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide

C21H14F3N5O2S — CID 162757636

IUPACN-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C21H14F3N5O2S/c1-10-20(32-16(27-10)9-25-21(31)15-6-3-7-26-29-15)14-5-2-4-13(28-14)11-8-12(22)19(30)18(24)17(11)23/h2-8,30H,9H2,1H3,(H,25,31)
InChIKeyGGDOOBMRMMJNMK-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.02
Rot. Bonds5

About N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide

N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide (PubChem CID 162757636) has the molecular formula C21H14F3N5O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
PubChem CID162757636
Molecular FormulaC21H14F3N5O2S
Molecular Weight457.44 g/mol
Exact Mass457.08
IUPAC NameN-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C21H14F3N5O2S/c1-10-20(32-16(27-10)9-25-21(31)15-6-3-7-26-29-15)14-5-2-4-13(28-14)11-8-12(22)19(30)18(24)17(11)23/h2-8,30H,9H2,1H3,(H,25,31)
InChIKeyGGDOOBMRMMJNMK-UHFFFAOYSA-N
XLogP4.02
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The IUPAC name of N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide (CID 162757636) is N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide is Cc1nc(CNC(=O)c2cccnn2)sc1-c1cccc(-c2cc(F)c(O)c(F)c2F)n1.
What is the InChIKey of N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
The InChIKey is GGDOOBMRMMJNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2S/c1-10-20(32-16(27-10)9-25-21(31)15-6-3-7-26-29-15)14-5-2-4-13(28-14)11-8-12(22)19(30)18(24)17(11)23/h2-8,30H,9H2,1H3,(H,25,31).
What are the key properties of N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?
N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 457.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-[6-(2,3,5-trifluoro-4-hydroxyphenyl)-2-pyridinyl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 162757636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).