methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate

C24H24FN7O3 — CID 71534824

IUPACmethyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C24H24FN7O3/c1-35-23(34)19-3-2-4-20(29-19)31-13-10-24(9-12-26,11-14-31)32-15-18(21(27)33)22(30-32)28-17-7-5-16(25)6-8-17/h2-8,15H,9-11,13-14H2,1H3,(H2,27,33)(H,28,30)
InChIKeyVMGPDSQLAOHVMH-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.96
Rot. Bonds7

About methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate

methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 71534824) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate
PubChem CID71534824
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Namemethyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C24H24FN7O3/c1-35-23(34)19-3-2-4-20(29-19)31-13-10-24(9-12-26,11-14-31)32-15-18(21(27)33)22(30-32)28-17-7-5-16(25)6-8-17/h2-8,15H,9-11,13-14H2,1H3,(H2,27,33)(H,28,30)
InChIKeyVMGPDSQLAOHVMH-UHFFFAOYSA-N
XLogP2.96
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate (CID 71534824) is methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate is COC(=O)c1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1.
What is the InChIKey of methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is VMGPDSQLAOHVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-35-23(34)19-3-2-4-20(29-19)31-13-10-24(9-12-26,11-14-31)32-15-18(21(27)33)22(30-32)28-17-7-5-16(25)6-8-17/h2-8,15H,9-11,13-14H2,1H3,(H2,27,33)(H,28,30).
What are the key properties of methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate?
methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 71534824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).