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

C21H23F2N5O4 — CID 147589416

IUPACmethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)cc(F)c3)CC2F)cc1C(N)=O
InChIInChI=1S/C21H23F2N5O4/c1-32-19(30)9-17-16(20(25)31)11-28(26-17)21(2-4-24)3-5-27(12-18(21)23)10-13-6-14(22)8-15(29)7-13/h6-8,11,18,29H,2-3,5,9-10,12H2,1H3,(H2,25,31)
InChIKeyFXZJFPABUXTLDO-UHFFFAOYSA-N
MW447.44 g/mol
LogP1.40
Rot. Bonds7

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

methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 147589416) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID147589416
Molecular FormulaC21H23F2N5O4
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)cc(F)c3)CC2F)cc1C(N)=O
InChIInChI=1S/C21H23F2N5O4/c1-32-19(30)9-17-16(20(25)31)11-28(26-17)21(2-4-24)3-5-27(12-18(21)23)10-13-6-14(22)8-15(29)7-13/h6-8,11,18,29H,2-3,5,9-10,12H2,1H3,(H2,25,31)
InChIKeyFXZJFPABUXTLDO-UHFFFAOYSA-N
XLogP1.40
TPSA134.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.40
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-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 147589416) is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)cc(F)c3)CC2F)cc1C(N)=O.
What is the InChIKey of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is FXZJFPABUXTLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-32-19(30)9-17-16(20(25)31)11-28(26-17)21(2-4-24)3-5-27(12-18(21)23)10-13-6-14(22)8-15(29)7-13/h6-8,11,18,29H,2-3,5,9-10,12H2,1H3,(H2,25,31).
What are the key properties of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 447.44 g/mol, XLogP of 1.40, 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-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 147589416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).