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

C21H19F2N7OS — CID 155782779

IUPACN-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(C2CCCCC2)nc1-c1nc(F)ccc1F)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C21H19F2N7OS/c22-14-6-7-17(23)28-18(14)19-15(10-30(29-19)13-4-2-1-3-5-13)26-20(31)16-11-32-21(27-16)12-8-24-25-9-12/h6-11,13H,1-5H2,(H,24,25)(H,26,31)
InChIKeyJMEVVNBTPHXPSR-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.83
Rot. Bonds5

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

N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 155782779) has the molecular formula C21H19F2N7OS and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID155782779
Molecular FormulaC21H19F2N7OS
Molecular Weight455.49 g/mol
Exact Mass455.13
IUPAC NameN-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(C2CCCCC2)nc1-c1nc(F)ccc1F)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C21H19F2N7OS/c22-14-6-7-17(23)28-18(14)19-15(10-30(29-19)13-4-2-1-3-5-13)26-20(31)16-11-32-21(27-16)12-8-24-25-9-12/h6-11,13H,1-5H2,(H,24,25)(H,26,31)
InChIKeyJMEVVNBTPHXPSR-UHFFFAOYSA-N
XLogP4.83
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 155782779) is N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1cn(C2CCCCC2)nc1-c1nc(F)ccc1F)c1csc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is JMEVVNBTPHXPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7OS/c22-14-6-7-17(23)28-18(14)19-15(10-30(29-19)13-4-2-1-3-5-13)26-20(31)16-11-32-21(27-16)12-8-24-25-9-12/h6-11,13H,1-5H2,(H,24,25)(H,26,31).
What are the key properties of N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155782779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).