1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C22H30FN5O4 — CID 72703233

IUPAC1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCCC(C)(C)C)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C22H30FN5O4/c1-22(2,3)9-10-25-21(31)18-19(32-4)14(23)11-27(18)16(29)12-28-15-8-6-5-7-13(15)17(26-28)20(24)30/h5-8,14,18-19H,9-12H2,1-4H3,(H2,24,30)(H,25,31)/t14-,18-,19+/m0/s1
InChIKeyBWVNBFMWAFGERM-ZOCIIQOWSA-N
MW447.51 g/mol
LogP1.25
Rot. Bonds7

About 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72703233) has the molecular formula C22H30FN5O4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72703233
Molecular FormulaC22H30FN5O4
Molecular Weight447.51 g/mol
Exact Mass447.23
IUPAC Name1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCCC(C)(C)C)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C22H30FN5O4/c1-22(2,3)9-10-25-21(31)18-19(32-4)14(23)11-27(18)16(29)12-28-15-8-6-5-7-13(15)17(26-28)20(24)30/h5-8,14,18-19H,9-12H2,1-4H3,(H2,24,30)(H,25,31)/t14-,18-,19+/m0/s1
InChIKeyBWVNBFMWAFGERM-ZOCIIQOWSA-N
XLogP1.25
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72703233) is 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CO[C@H]1[C@@H](C(=O)NCCC(C)(C)C)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is BWVNBFMWAFGERM-ZOCIIQOWSA-N. The full InChI is InChI=1S/C22H30FN5O4/c1-22(2,3)9-10-25-21(31)18-19(32-4)14(23)11-27(18)16(29)12-28-15-8-6-5-7-13(15)17(26-28)20(24)30/h5-8,14,18-19H,9-12H2,1-4H3,(H2,24,30)(H,25,31)/t14-,18-,19+/m0/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72703233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).