methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

C25H28F2N6O5 — CID 166883323

IUPACmethyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
SMILESCOC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)c(C4(C)CC=CO4)cc3F)CC2F)cc1C(N)=O
InChIInChI=1S/C25H28F2N6O5/c1-24(4-3-9-38-24)17-11-18(26)15(10-19(17)34)12-32-8-6-25(5-7-28,20(27)14-32)33-13-16(21(29)35)22(31-33)30-23(36)37-2/h3,9-11,13,20,34H,4-6,8,12,14H2,1-2H3,(H2,29,35)(H,30,31,36)
InChIKeyJPGHNBMFWANSGW-UHFFFAOYSA-N
MW530.53 g/mol
LogP3.01
Rot. Bonds7

About methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate

methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (PubChem CID 166883323) has the molecular formula C25H28F2N6O5 and a molecular weight of 530.53 g/mol. Its IUPAC name is methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
PubChem CID166883323
Molecular FormulaC25H28F2N6O5
Molecular Weight530.53 g/mol
Exact Mass530.21
IUPAC Namemethyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate
SMILESCOC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)c(C4(C)CC=CO4)cc3F)CC2F)cc1C(N)=O
InChIInChI=1S/C25H28F2N6O5/c1-24(4-3-9-38-24)17-11-18(26)15(10-19(17)34)12-32-8-6-25(5-7-28,20(27)14-32)33-13-16(21(29)35)22(31-33)30-23(36)37-2/h3,9-11,13,20,34H,4-6,8,12,14H2,1-2H3,(H2,29,35)(H,30,31,36)
InChIKeyJPGHNBMFWANSGW-UHFFFAOYSA-N
XLogP3.01
TPSA155.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?
The IUPAC name of methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate (CID 166883323) is methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate.
What is the SMILES notation for methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?
The canonical SMILES for methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is COC(=O)Nc1nn(C2(CC#N)CCN(Cc3cc(O)c(C4(C)CC=CO4)cc3F)CC2F)cc1C(N)=O.
What is the InChIKey of methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?
The InChIKey is JPGHNBMFWANSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O5/c1-24(4-3-9-38-24)17-11-18(26)15(10-19(17)34)12-32-8-6-25(5-7-28,20(27)14-32)33-13-16(21(29)35)22(31-33)30-23(36)37-2/h3,9-11,13,20,34H,4-6,8,12,14H2,1-2H3,(H2,29,35)(H,30,31,36).
What are the key properties of methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate?
methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate has a molecular weight of 530.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[[2-fluoro-5-hydroxy-4-(2-methyl-3H-furan-2-yl)phenyl]methyl]piperidin-4-yl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 166883323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).