1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C21H20BrFN6O4 — CID 89183907

IUPAC1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C21H20BrFN6O4/c1-33-19-12(23)9-28(18(19)21(32)26-15-8-4-7-14(22)25-15)16(30)10-29-13-6-3-2-5-11(13)17(27-29)20(24)31/h2-8,12,18-19H,9-10H2,1H3,(H2,24,31)(H,25,26,32)/t12-,18-,19+/m0/s1
InChIKeyNZTSVVWJDIWPPJ-YXKWSERDSA-N
MW519.33 g/mol
LogP1.50
Rot. Bonds6

About 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 89183907) has the molecular formula C21H20BrFN6O4 and a molecular weight of 519.33 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID89183907
Molecular FormulaC21H20BrFN6O4
Molecular Weight519.33 g/mol
Exact Mass518.07
IUPAC Name1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C21H20BrFN6O4/c1-33-19-12(23)9-28(18(19)21(32)26-15-8-4-7-14(22)25-15)16(30)10-29-13-6-3-2-5-11(13)17(27-29)20(24)31/h2-8,12,18-19H,9-10H2,1H3,(H2,24,31)(H,25,26,32)/t12-,18-,19+/m0/s1
InChIKeyNZTSVVWJDIWPPJ-YXKWSERDSA-N
XLogP1.50
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 89183907) is 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CO[C@H]1[C@@H](C(=O)Nc2cccc(Br)n2)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is NZTSVVWJDIWPPJ-YXKWSERDSA-N. The full InChI is InChI=1S/C21H20BrFN6O4/c1-33-19-12(23)9-28(18(19)21(32)26-15-8-4-7-14(22)25-15)16(30)10-29-13-6-3-2-5-11(13)17(27-29)20(24)31/h2-8,12,18-19H,9-10H2,1H3,(H2,24,31)(H,25,26,32)/t12-,18-,19+/m0/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 519.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 89183907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).