[4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid

C22H23ClFN5O3 — CID 146502667

IUPAC[4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
SMILESCc1cccc(F)c1-n1cc(-c2ncnc(Cl)c2OCC2CCC(NC(=O)O)CC2)cn1
InChIInChI=1S/C22H23ClFN5O3/c1-13-3-2-4-17(24)19(13)29-10-15(9-27-29)18-20(21(23)26-12-25-18)32-11-14-5-7-16(8-6-14)28-22(30)31/h2-4,9-10,12,14,16,28H,5-8,11H2,1H3,(H,30,31)
InChIKeyFUMFCFVZAKZSCQ-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.64
Rot. Bonds6

About [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid

[4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid (PubChem CID 146502667) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
PubChem CID146502667
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name[4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
SMILESCc1cccc(F)c1-n1cc(-c2ncnc(Cl)c2OCC2CCC(NC(=O)O)CC2)cn1
InChIInChI=1S/C22H23ClFN5O3/c1-13-3-2-4-17(24)19(13)29-10-15(9-27-29)18-20(21(23)26-12-25-18)32-11-14-5-7-16(8-6-14)28-22(30)31/h2-4,9-10,12,14,16,28H,5-8,11H2,1H3,(H,30,31)
InChIKeyFUMFCFVZAKZSCQ-UHFFFAOYSA-N
XLogP4.64
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid (CID 146502667) is [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid is Cc1cccc(F)c1-n1cc(-c2ncnc(Cl)c2OCC2CCC(NC(=O)O)CC2)cn1.
What is the InChIKey of [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid?
The InChIKey is FUMFCFVZAKZSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-13-3-2-4-17(24)19(13)29-10-15(9-27-29)18-20(21(23)26-12-25-18)32-11-14-5-7-16(8-6-14)28-22(30)31/h2-4,9-10,12,14,16,28H,5-8,11H2,1H3,(H,30,31).
What are the key properties of [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid?
[4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid has a molecular weight of 459.91 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 146502667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).