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

C21H19F2N7O3 — CID 140866138

IUPAC2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1coc(-c2cnn(-c3cn(C4CCC(O)CC4)nc3-c3nc(F)ccc3F)c2)n1
InChIInChI=1S/C21H19F2N7O3/c22-14-5-6-17(23)27-18(14)19-16(9-29(28-19)12-1-3-13(31)4-2-12)30-8-11(7-25-30)21-26-15(10-33-21)20(24)32/h5-10,12-13,31H,1-4H2,(H2,24,32)
InChIKeyGXVKMGUGGKEETA-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.64
Rot. Bonds5

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

2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 140866138) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID140866138
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1coc(-c2cnn(-c3cn(C4CCC(O)CC4)nc3-c3nc(F)ccc3F)c2)n1
InChIInChI=1S/C21H19F2N7O3/c22-14-5-6-17(23)27-18(14)19-16(9-29(28-19)12-1-3-13(31)4-2-12)30-8-11(7-25-30)21-26-15(10-33-21)20(24)32/h5-10,12-13,31H,1-4H2,(H2,24,32)
InChIKeyGXVKMGUGGKEETA-UHFFFAOYSA-N
XLogP2.64
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
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-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 140866138) is 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is NC(=O)c1coc(-c2cnn(-c3cn(C4CCC(O)CC4)nc3-c3nc(F)ccc3F)c2)n1.
What is the InChIKey of 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is GXVKMGUGGKEETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c22-14-5-6-17(23)27-18(14)19-16(9-29(28-19)12-1-3-13(31)4-2-12)30-8-11(7-25-30)21-26-15(10-33-21)20(24)32/h5-10,12-13,31H,1-4H2,(H2,24,32).
What are the key properties of 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 455.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 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-hydroxycyclohexyl)pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 140866138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).