tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H31FN4O3 — CID 58899604

IUPACtert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCNC(=O)c1cc(F)c(C)c(-c2ccc3c(C4=CCN(C(=O)OC(C)(C)C)CC4)n[nH]c3c2)c1
InChIInChI=1S/C27H31FN4O3/c1-6-29-25(33)19-13-21(16(2)22(28)14-19)18-7-8-20-23(15-18)30-31-24(20)17-9-11-32(12-10-17)26(34)35-27(3,4)5/h7-9,13-15H,6,10-12H2,1-5H3,(H,29,33)(H,30,31)
InChIKeyYFIPZZDTTFSLIO-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58899604) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58899604
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Nametert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCNC(=O)c1cc(F)c(C)c(-c2ccc3c(C4=CCN(C(=O)OC(C)(C)C)CC4)n[nH]c3c2)c1
InChIInChI=1S/C27H31FN4O3/c1-6-29-25(33)19-13-21(16(2)22(28)14-19)18-7-8-20-23(15-18)30-31-24(20)17-9-11-32(12-10-17)26(34)35-27(3,4)5/h7-9,13-15H,6,10-12H2,1-5H3,(H,29,33)(H,30,31)
InChIKeyYFIPZZDTTFSLIO-UHFFFAOYSA-N
XLogP5.45
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58899604) is tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCNC(=O)c1cc(F)c(C)c(-c2ccc3c(C4=CCN(C(=O)OC(C)(C)C)CC4)n[nH]c3c2)c1.
What is the InChIKey of tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YFIPZZDTTFSLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-6-29-25(33)19-13-21(16(2)22(28)14-19)18-7-8-20-23(15-18)30-31-24(20)17-9-11-32(12-10-17)26(34)35-27(3,4)5/h7-9,13-15H,6,10-12H2,1-5H3,(H,29,33)(H,30,31).
What are the key properties of tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[5-(ethylcarbamoyl)-3-fluoro-2-methylphenyl]-1H-indazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58899604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).