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

C21H19F2N7O3 — CID 134454038

IUPACN-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cn(C2CCC(O)CC2)nc1-c1nc(F)ccc1F)c1coc(-c2cn[nH]c2)n1
InChIInChI=1S/C21H19F2N7O3/c22-14-5-6-17(23)28-18(14)19-15(9-30(29-19)12-1-3-13(31)4-2-12)26-20(32)16-10-33-21(27-16)11-7-24-25-8-11/h5-10,12-13,31H,1-4H2,(H,24,25)(H,26,32)
InChIKeyIKMLNTOXKHOKSE-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.33
Rot. Bonds5

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

N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 134454038) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
PubChem CID134454038
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC NameN-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cn(C2CCC(O)CC2)nc1-c1nc(F)ccc1F)c1coc(-c2cn[nH]c2)n1
InChIInChI=1S/C21H19F2N7O3/c22-14-5-6-17(23)28-18(14)19-15(9-30(29-19)12-1-3-13(31)4-2-12)26-20(32)16-10-33-21(27-16)11-7-24-25-8-11/h5-10,12-13,31H,1-4H2,(H,24,25)(H,26,32)
InChIKeyIKMLNTOXKHOKSE-UHFFFAOYSA-N
XLogP3.33
TPSA134.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (CID 134454038) is N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is O=C(Nc1cn(C2CCC(O)CC2)nc1-c1nc(F)ccc1F)c1coc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is IKMLNTOXKHOKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c22-14-5-6-17(23)28-18(14)19-15(9-30(29-19)12-1-3-13(31)4-2-12)26-20(32)16-10-33-21(27-16)11-7-24-25-8-11/h5-10,12-13,31H,1-4H2,(H,24,25)(H,26,32).
What are the key properties of N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 455.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 134454038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).