1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C21H23Cl2FN4O3 — CID 149326733

IUPAC1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@@]1(F)C[C@@H](C(=O)CC[C@H]2CC2(Cl)Cl)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C21H23Cl2FN4O3/c1-20(24)9-15(16(29)7-6-12-8-21(12,22)23)27(11-20)17(30)10-28-14-5-3-2-4-13(14)18(26-28)19(25)31/h2-5,12,15H,6-11H2,1H3,(H2,25,31)/t12-,15-,20+/m0/s1
InChIKeyYBNCMAFJMIQKPZ-NRKGENKXSA-N
MW469.34 g/mol
LogP3.01
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 149326733) has the molecular formula C21H23Cl2FN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID149326733
Molecular FormulaC21H23Cl2FN4O3
Molecular Weight469.34 g/mol
Exact Mass468.11
IUPAC Name1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@@]1(F)C[C@@H](C(=O)CC[C@H]2CC2(Cl)Cl)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C21H23Cl2FN4O3/c1-20(24)9-15(16(29)7-6-12-8-21(12,22)23)27(11-20)17(30)10-28-14-5-3-2-4-13(14)18(26-28)19(25)31/h2-5,12,15H,6-11H2,1H3,(H2,25,31)/t12-,15-,20+/m0/s1
InChIKeyYBNCMAFJMIQKPZ-NRKGENKXSA-N
XLogP3.01
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 149326733) is 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is C[C@@]1(F)C[C@@H](C(=O)CC[C@H]2CC2(Cl)Cl)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is YBNCMAFJMIQKPZ-NRKGENKXSA-N. The full InChI is InChI=1S/C21H23Cl2FN4O3/c1-20(24)9-15(16(29)7-6-12-8-21(12,22)23)27(11-20)17(30)10-28-14-5-3-2-4-13(14)18(26-28)19(25)31/h2-5,12,15H,6-11H2,1H3,(H2,25,31)/t12-,15-,20+/m0/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[3-[(1S)-2,2-dichlorocyclopropyl]propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 149326733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).