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

C25H26FN5O5 — CID 153190041

IUPACmethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)c(O)c3)CC2F)cc1C(N)=O
InChIInChI=1S/C25H26FN5O5/c1-35-23(33)12-19-18(24(28)34)14-31(29-19)25(6-8-27)7-9-30(15-22(25)26)13-16-4-5-17(20(32)11-16)21-3-2-10-36-21/h2-5,10-11,14,22,32H,6-7,9,12-13,15H2,1H3,(H2,28,34)
InChIKeyWHWBDDPLAONVNH-UHFFFAOYSA-N
MW495.51 g/mol
LogP2.52
Rot. Bonds8

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

methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 153190041) has the molecular formula C25H26FN5O5 and a molecular weight of 495.51 g/mol. Its IUPAC name is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID153190041
Molecular FormulaC25H26FN5O5
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)c(O)c3)CC2F)cc1C(N)=O
InChIInChI=1S/C25H26FN5O5/c1-35-23(33)12-19-18(24(28)34)14-31(29-19)25(6-8-27)7-9-30(15-22(25)26)13-16-4-5-17(20(32)11-16)21-3-2-10-36-21/h2-5,10-11,14,22,32H,6-7,9,12-13,15H2,1H3,(H2,28,34)
InChIKeyWHWBDDPLAONVNH-UHFFFAOYSA-N
XLogP2.52
TPSA147.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 153190041) is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-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-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccco4)c(O)c3)CC2F)cc1C(N)=O.
What is the InChIKey of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is WHWBDDPLAONVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O5/c1-35-23(33)12-19-18(24(28)34)14-31(29-19)25(6-8-27)7-9-30(15-22(25)26)13-16-4-5-17(20(32)11-16)21-3-2-10-36-21/h2-5,10-11,14,22,32H,6-7,9,12-13,15H2,1H3,(H2,28,34).
What are the key properties of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 495.51 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-2-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 153190041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).