methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate

C22H25F2N5O4 — CID 157395253

IUPACmethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(C)cc3F)CC2F)cc1C(N)=O
InChIInChI=1S/C22H25F2N5O4/c1-13-7-16(23)14(8-18(13)30)10-28-6-4-22(3-5-25,19(24)12-28)29-11-15(21(26)32)17(27-29)9-20(31)33-2/h7-8,11,19,30H,3-4,6,9-10,12H2,1-2H3,(H2,26,32)
InChIKeyZJKDMQTUNFKMFA-UHFFFAOYSA-N
MW461.47 g/mol
LogP1.70
Rot. Bonds7

About methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate

methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 157395253) has the molecular formula C22H25F2N5O4 and a molecular weight of 461.47 g/mol. Its IUPAC name is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID157395253
Molecular FormulaC22H25F2N5O4
Molecular Weight461.47 g/mol
Exact Mass461.19
IUPAC Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(C)cc3F)CC2F)cc1C(N)=O
InChIInChI=1S/C22H25F2N5O4/c1-13-7-16(23)14(8-18(13)30)10-28-6-4-22(3-5-25,19(24)12-28)29-11-15(21(26)32)17(27-29)9-20(31)33-2/h7-8,11,19,30H,3-4,6,9-10,12H2,1-2H3,(H2,26,32)
InChIKeyZJKDMQTUNFKMFA-UHFFFAOYSA-N
XLogP1.70
TPSA134.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 157395253) is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(C)cc3F)CC2F)cc1C(N)=O.
What is the InChIKey of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is ZJKDMQTUNFKMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O4/c1-13-7-16(23)14(8-18(13)30)10-28-6-4-22(3-5-25,19(24)12-28)29-11-15(21(26)32)17(27-29)9-20(31)33-2/h7-8,11,19,30H,3-4,6,9-10,12H2,1-2H3,(H2,26,32).
What are the key properties of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 461.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 157395253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).