N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide

C23H33FN4O5 — CID 68893411

IUPACN-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2cc(F)ccc12)C(=O)NC[C@@H](O)CO
InChIInChI=1S/C23H33FN4O5/c1-23(2,3)20(22(32)25-11-16(30)13-29)26-21(31)19-17-5-4-15(24)10-18(17)28(27-19)12-14-6-8-33-9-7-14/h4-5,10,14,16,20,29-30H,6-9,11-13H2,1-3H3,(H,25,32)(H,26,31)/t16-,20-/m1/s1
InChIKeyBQQDJASQQXFVDO-OXQOHEQNSA-N
MW464.54 g/mol
LogP1.22
Rot. Bonds8

About N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide

N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide (PubChem CID 68893411) has the molecular formula C23H33FN4O5 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
PubChem CID68893411
Molecular FormulaC23H33FN4O5
Molecular Weight464.54 g/mol
Exact Mass464.24
IUPAC NameN-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2cc(F)ccc12)C(=O)NC[C@@H](O)CO
InChIInChI=1S/C23H33FN4O5/c1-23(2,3)20(22(32)25-11-16(30)13-29)26-21(31)19-17-5-4-15(24)10-18(17)28(27-19)12-14-6-8-33-9-7-14/h4-5,10,14,16,20,29-30H,6-9,11-13H2,1-3H3,(H,25,32)(H,26,31)/t16-,20-/m1/s1
InChIKeyBQQDJASQQXFVDO-OXQOHEQNSA-N
XLogP1.22
TPSA125.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide (CID 68893411) is N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CC2CCOCC2)c2cc(F)ccc12)C(=O)NC[C@@H](O)CO.
What is the InChIKey of N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
The InChIKey is BQQDJASQQXFVDO-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H33FN4O5/c1-23(2,3)20(22(32)25-11-16(30)13-29)26-21(31)19-17-5-4-15(24)10-18(17)28(27-19)12-14-6-8-33-9-7-14/h4-5,10,14,16,20,29-30H,6-9,11-13H2,1-3H3,(H,25,32)(H,26,31)/t16-,20-/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide?
N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-fluoro-1-(oxan-4-ylmethyl)indazole-3-carboxamide is sourced from PubChem (CID 68893411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).