methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate

C21H22BrClFN5O4 — CID 157395252

IUPACmethyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(Br)cc3Cl)CC2F)cc1C(N)=O
InChIInChI=1S/C21H22BrClFN5O4/c1-33-19(31)8-16-13(20(26)32)10-29(27-16)21(2-4-25)3-5-28(11-18(21)24)9-12-6-17(30)14(22)7-15(12)23/h6-7,10,18,30H,2-3,5,8-9,11H2,1H3,(H2,26,32)
InChIKeyNSACHRCZHSZGEH-UHFFFAOYSA-N
MW542.79 g/mol
LogP2.67
Rot. Bonds7

About methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate

methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate (PubChem CID 157395252) has the molecular formula C21H22BrClFN5O4 and a molecular weight of 542.79 g/mol. Its IUPAC name is methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate
PubChem CID157395252
Molecular FormulaC21H22BrClFN5O4
Molecular Weight542.79 g/mol
Exact Mass541.05
IUPAC Namemethyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(Br)cc3Cl)CC2F)cc1C(N)=O
InChIInChI=1S/C21H22BrClFN5O4/c1-33-19(31)8-16-13(20(26)32)10-29(27-16)21(2-4-25)3-5-28(11-18(21)24)9-12-6-17(30)14(22)7-15(12)23/h6-7,10,18,30H,2-3,5,8-9,11H2,1H3,(H2,26,32)
InChIKeyNSACHRCZHSZGEH-UHFFFAOYSA-N
XLogP2.67
TPSA134.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.79
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate (CID 157395252) is methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(Br)cc3Cl)CC2F)cc1C(N)=O.
What is the InChIKey of methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate?
The InChIKey is NSACHRCZHSZGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClFN5O4/c1-33-19(31)8-16-13(20(26)32)10-29(27-16)21(2-4-25)3-5-28(11-18(21)24)9-12-6-17(30)14(22)7-15(12)23/h6-7,10,18,30H,2-3,5,8-9,11H2,1H3,(H2,26,32).
What are the key properties of methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate?
methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate has a molecular weight of 542.79 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[1-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-(cyanomethyl)-3-fluoropiperidin-4-yl]-4-carbamoylpyrazol-3-yl]acetate is sourced from PubChem (CID 157395252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).