methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate

C25H27F2N3O4 — CID 67025958

IUPACmethyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate
SMILESCOC(=O)c1cc(F)cc2cn(-c3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)c(F)c3)nc12
InChIInChI=1S/C25H27F2N3O4/c1-25(2,3)34-24(32)29-9-5-6-15(13-29)19-8-7-18(12-21(19)27)30-14-16-10-17(26)11-20(22(16)28-30)23(31)33-4/h7-8,10-12,14-15H,5-6,9,13H2,1-4H3
InChIKeyDKSLBDVKXAYDMI-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.20
Rot. Bonds3

About methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate

methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate (PubChem CID 67025958) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate
PubChem CID67025958
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Namemethyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate
SMILESCOC(=O)c1cc(F)cc2cn(-c3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)c(F)c3)nc12
InChIInChI=1S/C25H27F2N3O4/c1-25(2,3)34-24(32)29-9-5-6-15(13-29)19-8-7-18(12-21(19)27)30-14-16-10-17(26)11-20(22(16)28-30)23(31)33-4/h7-8,10-12,14-15H,5-6,9,13H2,1-4H3
InChIKeyDKSLBDVKXAYDMI-UHFFFAOYSA-N
XLogP5.20
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate?
The IUPAC name of methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate (CID 67025958) is methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate is COC(=O)c1cc(F)cc2cn(-c3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)c(F)c3)nc12.
What is the InChIKey of methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate?
The InChIKey is DKSLBDVKXAYDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-25(2,3)34-24(32)29-9-5-6-15(13-29)19-8-7-18(12-21(19)27)30-14-16-10-17(26)11-20(22(16)28-30)23(31)33-4/h7-8,10-12,14-15H,5-6,9,13H2,1-4H3.
What are the key properties of methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate?
methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate is sourced from PubChem (CID 67025958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).