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

C20H22Cl2FN5O4 — CID 72709904

IUPAC1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NC[C@H]2CC2(Cl)Cl)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C20H22Cl2FN5O4/c1-32-17-12(23)8-27(16(17)19(31)25-7-10-6-20(10,21)22)14(29)9-28-13-5-3-2-4-11(13)15(26-28)18(24)30/h2-5,10,12,16-17H,6-9H2,1H3,(H2,24,30)(H,25,31)/t10-,12+,16+,17-/m1/s1
InChIKeyVAXHOKUYPLOJSH-NIFQBXOSSA-N
MW486.33 g/mol
LogP1.01
Rot. Bonds7

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

1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72709904) has the molecular formula C20H22Cl2FN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72709904
Molecular FormulaC20H22Cl2FN5O4
Molecular Weight486.33 g/mol
Exact Mass485.10
IUPAC Name1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NC[C@H]2CC2(Cl)Cl)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C20H22Cl2FN5O4/c1-32-17-12(23)8-27(16(17)19(31)25-7-10-6-20(10,21)22)14(29)9-28-13-5-3-2-4-11(13)15(26-28)18(24)30/h2-5,10,12,16-17H,6-9H2,1H3,(H2,24,30)(H,25,31)/t10-,12+,16+,17-/m1/s1
InChIKeyVAXHOKUYPLOJSH-NIFQBXOSSA-N
XLogP1.01
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72709904) is 1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CO[C@H]1[C@@H](C(=O)NC[C@H]2CC2(Cl)Cl)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of 1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VAXHOKUYPLOJSH-NIFQBXOSSA-N. The full InChI is InChI=1S/C20H22Cl2FN5O4/c1-32-17-12(23)8-27(16(17)19(31)25-7-10-6-20(10,21)22)14(29)9-28-13-5-3-2-4-11(13)15(26-28)18(24)30/h2-5,10,12,16-17H,6-9H2,1H3,(H2,24,30)(H,25,31)/t10-,12+,16+,17-/m1/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 1.01, 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-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72709904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).