2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C23H23F2N7O2S — CID 140749496

IUPAC2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCOC1CCC(n2cc(-n3cc(-c4nc(C(N)=O)cs4)cn3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C23H23F2N7O2S/c1-2-34-15-5-3-14(4-6-15)31-11-18(21(30-31)20-16(24)7-8-19(25)29-20)32-10-13(9-27-32)23-28-17(12-35-23)22(26)33/h7-12,14-15H,2-6H2,1H3,(H2,26,33)
InChIKeyHLCUAJAKSHFTQL-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.15
Rot. Bonds7

About 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 140749496) has the molecular formula C23H23F2N7O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID140749496
Molecular FormulaC23H23F2N7O2S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCOC1CCC(n2cc(-n3cc(-c4nc(C(N)=O)cs4)cn3)c(-c3nc(F)ccc3F)n2)CC1
InChIInChI=1S/C23H23F2N7O2S/c1-2-34-15-5-3-14(4-6-15)31-11-18(21(30-31)20-16(24)7-8-19(25)29-20)32-10-13(9-27-32)23-28-17(12-35-23)22(26)33/h7-12,14-15H,2-6H2,1H3,(H2,26,33)
InChIKeyHLCUAJAKSHFTQL-UHFFFAOYSA-N
XLogP4.15
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 140749496) is 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CCOC1CCC(n2cc(-n3cc(-c4nc(C(N)=O)cs4)cn3)c(-c3nc(F)ccc3F)n2)CC1.
What is the InChIKey of 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HLCUAJAKSHFTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2S/c1-2-34-15-5-3-14(4-6-15)31-11-18(21(30-31)20-16(24)7-8-19(25)29-20)32-10-13(9-27-32)23-28-17(12-35-23)22(26)33/h7-12,14-15H,2-6H2,1H3,(H2,26,33).
What are the key properties of 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 140749496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).