5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide

C22H27FN4O3 — CID 121364964

IUPAC5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide
SMILESCc1nc(C(=O)Nc2cc3cn(CCC(C)(C)O)nc3cc2C(C)(C)O)ccc1F
InChIInChI=1S/C22H27FN4O3/c1-13-16(23)6-7-17(24-13)20(28)25-19-10-14-12-27(9-8-21(2,3)29)26-18(14)11-15(19)22(4,5)30/h6-7,10-12,29-30H,8-9H2,1-5H3,(H,25,28)
InChIKeyISYMNCGJTMTOLQ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.52
Rot. Bonds6

About 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide

5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide (PubChem CID 121364964) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide
PubChem CID121364964
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide
SMILESCc1nc(C(=O)Nc2cc3cn(CCC(C)(C)O)nc3cc2C(C)(C)O)ccc1F
InChIInChI=1S/C22H27FN4O3/c1-13-16(23)6-7-17(24-13)20(28)25-19-10-14-12-27(9-8-21(2,3)29)26-18(14)11-15(19)22(4,5)30/h6-7,10-12,29-30H,8-9H2,1-5H3,(H,25,28)
InChIKeyISYMNCGJTMTOLQ-UHFFFAOYSA-N
XLogP3.52
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide (CID 121364964) is 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide is Cc1nc(C(=O)Nc2cc3cn(CCC(C)(C)O)nc3cc2C(C)(C)O)ccc1F.
What is the InChIKey of 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is ISYMNCGJTMTOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-13-16(23)6-7-17(24-13)20(28)25-19-10-14-12-27(9-8-21(2,3)29)26-18(14)11-15(19)22(4,5)30/h6-7,10-12,29-30H,8-9H2,1-5H3,(H,25,28).
What are the key properties of 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide?
5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 121364964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).