7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide

C22H31FN4O4 — CID 68896042

IUPAC7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2c(F)cccc12)C(=O)NCCO
InChIInChI=1S/C22H31FN4O4/c1-22(2,3)19(21(30)24-9-10-28)25-20(29)17-15-5-4-6-16(23)18(15)27(26-17)13-14-7-11-31-12-8-14/h4-6,14,19,28H,7-13H2,1-3H3,(H,24,30)(H,25,29)/t19-/m1/s1
InChIKeyJNOJNBZEYWXGKM-LJQANCHMSA-N
MW434.51 g/mol
LogP1.86
Rot. Bonds7

About 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide

7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide (PubChem CID 68896042) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
PubChem CID68896042
Molecular FormulaC22H31FN4O4
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2c(F)cccc12)C(=O)NCCO
InChIInChI=1S/C22H31FN4O4/c1-22(2,3)19(21(30)24-9-10-28)25-20(29)17-15-5-4-6-16(23)18(15)27(26-17)13-14-7-11-31-12-8-14/h4-6,14,19,28H,7-13H2,1-3H3,(H,24,30)(H,25,29)/t19-/m1/s1
InChIKeyJNOJNBZEYWXGKM-LJQANCHMSA-N
XLogP1.86
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The IUPAC name of 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide (CID 68896042) is 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide.
What is the SMILES notation for 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The canonical SMILES for 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2c(F)cccc12)C(=O)NCCO.
What is the InChIKey of 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The InChIKey is JNOJNBZEYWXGKM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-22(2,3)19(21(30)24-9-10-28)25-20(29)17-15-5-4-6-16(23)18(15)27(26-17)13-14-7-11-31-12-8-14/h4-6,14,19,28H,7-13H2,1-3H3,(H,24,30)(H,25,29)/t19-/m1/s1.
What are the key properties of 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide is sourced from PubChem (CID 68896042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).