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

C25H26FN5O5 — CID 157482433

IUPACmethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)c(O)c3)CC2F)cc1C(N)=O
InChIInChI=1S/C25H26FN5O5/c1-35-23(33)11-20-19(24(28)34)13-31(29-20)25(5-7-27)6-8-30(14-22(25)26)12-16-2-3-18(21(32)10-16)17-4-9-36-15-17/h2-4,9-10,13,15,22,32H,5-6,8,11-12,14H2,1H3,(H2,28,34)
InChIKeyDPEMEKXTEFCQSI-UHFFFAOYSA-N
MW495.51 g/mol
LogP2.52
Rot. Bonds8

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

methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 157482433) 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-3-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-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID157482433
Molecular FormulaC25H26FN5O5
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)c(O)c3)CC2F)cc1C(N)=O
InChIInChI=1S/C25H26FN5O5/c1-35-23(33)11-20-19(24(28)34)13-31(29-20)25(5-7-27)6-8-30(14-22(25)26)12-16-2-3-18(21(32)10-16)17-4-9-36-15-17/h2-4,9-10,13,15,22,32H,5-6,8,11-12,14H2,1H3,(H2,28,34)
InChIKeyDPEMEKXTEFCQSI-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-3-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-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 157482433) is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-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-3-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-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccoc4)c(O)c3)CC2F)cc1C(N)=O.
What is the InChIKey of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is DPEMEKXTEFCQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O5/c1-35-23(33)11-20-19(24(28)34)13-31(29-20)25(5-7-27)6-8-30(14-22(25)26)12-16-2-3-18(21(32)10-16)17-4-9-36-15-17/h2-4,9-10,13,15,22,32H,5-6,8,11-12,14H2,1H3,(H2,28,34).
What are the key properties of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[4-(furan-3-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-3-yl)-3-hydroxyphenyl]methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 157482433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).