2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C24H22F2N6O3 — CID 90445932

IUPAC2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C24H22F2N6O3/c25-16-7-3-1-5-14(16)13-32-21(19-9-10-35-31-19)11-20(30-32)23-27-12-17(26)22(29-23)28-18-8-4-2-6-15(18)24(33)34/h1,3,5,7,9-12,15,18H,2,4,6,8,13H2,(H,33,34)(H,27,28,29)
InChIKeyTYJMHELXUAHZFB-UHFFFAOYSA-N
MW480.48 g/mol
LogP4.38
Rot. Bonds7

About 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90445932) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID90445932
Molecular FormulaC24H22F2N6O3
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Name2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C24H22F2N6O3/c25-16-7-3-1-5-14(16)13-32-21(19-9-10-35-31-19)11-20(30-32)23-27-12-17(26)22(29-23)28-18-8-4-2-6-15(18)24(33)34/h1,3,5,7,9-12,15,18H,2,4,6,8,13H2,(H,33,34)(H,27,28,29)
InChIKeyTYJMHELXUAHZFB-UHFFFAOYSA-N
XLogP4.38
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 90445932) is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is TYJMHELXUAHZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c25-16-7-3-1-5-14(16)13-32-21(19-9-10-35-31-19)11-20(30-32)23-27-12-17(26)22(29-23)28-18-8-4-2-6-15(18)24(33)34/h1,3,5,7,9-12,15,18H,2,4,6,8,13H2,(H,33,34)(H,27,28,29).
What are the key properties of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 480.48 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90445932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).