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

C21H25F2N5O4 — CID 72943924

IUPAC1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCC(F)=C(C)C)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C21H25F2N5O4/c1-11(2)13(22)8-25-21(31)18-19(32-3)14(23)9-27(18)16(29)10-28-15-7-5-4-6-12(15)17(26-28)20(24)30/h4-7,14,18-19H,8-10H2,1-3H3,(H2,24,30)(H,25,31)/t14-,18-,19+/m0/s1
InChIKeyLFZFGYMTEFDGPJ-ZOCIIQOWSA-N
MW449.46 g/mol
LogP1.08
Rot. Bonds7

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

1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72943924) has the molecular formula C21H25F2N5O4 and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72943924
Molecular FormulaC21H25F2N5O4
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Name1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NCC(F)=C(C)C)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C21H25F2N5O4/c1-11(2)13(22)8-25-21(31)18-19(32-3)14(23)9-27(18)16(29)10-28-15-7-5-4-6-12(15)17(26-28)20(24)30/h4-7,14,18-19H,8-10H2,1-3H3,(H2,24,30)(H,25,31)/t14-,18-,19+/m0/s1
InChIKeyLFZFGYMTEFDGPJ-ZOCIIQOWSA-N
XLogP1.08
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.08
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)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72943924) is 1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CO[C@H]1[C@@H](C(=O)NCC(F)=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)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is LFZFGYMTEFDGPJ-ZOCIIQOWSA-N. The full InChI is InChI=1S/C21H25F2N5O4/c1-11(2)13(22)8-25-21(31)18-19(32-3)14(23)9-27(18)16(29)10-28-15-7-5-4-6-12(15)17(26-28)20(24)30/h4-7,14,18-19H,8-10H2,1-3H3,(H2,24,30)(H,25,31)/t14-,18-,19+/m0/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,3S,4S)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 1.08, 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)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72943924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).