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

C22H20BrF2N5O4 — CID 71009627

IUPAC1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(Br)c2F)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C22H20BrF2N5O4/c1-34-20-13(24)9-29(19(20)22(33)27-14-7-4-6-12(23)17(14)25)16(31)10-30-15-8-3-2-5-11(15)18(28-30)21(26)32/h2-8,13,19-20H,9-10H2,1H3,(H2,26,32)(H,27,33)/t13-,19-,20+/m0/s1
InChIKeyVRMPHNZODSCYGN-QTJFZDIUSA-N
MW536.33 g/mol
LogP2.24
Rot. Bonds6

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

1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 71009627) has the molecular formula C22H20BrF2N5O4 and a molecular weight of 536.33 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID71009627
Molecular FormulaC22H20BrF2N5O4
Molecular Weight536.33 g/mol
Exact Mass535.07
IUPAC Name1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(Br)c2F)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C22H20BrF2N5O4/c1-34-20-13(24)9-29(19(20)22(33)27-14-7-4-6-12(23)17(14)25)16(31)10-30-15-8-3-2-5-11(15)18(28-30)21(26)32/h2-8,13,19-20H,9-10H2,1H3,(H2,26,32)(H,27,33)/t13-,19-,20+/m0/s1
InChIKeyVRMPHNZODSCYGN-QTJFZDIUSA-N
XLogP2.24
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009390
1-[2-[(2S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 168298387
(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 71009377
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-[3-(trifluoromethoxy)propyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72703039
1-[2-[(2S,3S,4S)-2-(3,3-dimethylbutylcarbamoyl)-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72703233
(2S,3S,4S)-1-[2-(3-acetylindazol-1-yl)acetyl]-N-(3,3-dimethylbutyl)-4-fluoro-3-methoxypyrrolidine-2-carboxamide
CID 72703234
1-[2-[(2S,3S,4S)-2-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72709904
1-[2-[(2S,3S,4S)-2-[[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72710149
1-[2-[(2S,3S,4S)-2-[[(1R)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72720663
1-[2-[(2S,3S,4S)-2-[[(1S)-3,3-dimethylcyclohexyl]carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72720771
1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72943923
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 71009627) is 1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CO[C@H]1[C@@H](C(=O)Nc2cccc(Br)c2F)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of 1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VRMPHNZODSCYGN-QTJFZDIUSA-N. The full InChI is InChI=1S/C22H20BrF2N5O4/c1-34-20-13(24)9-29(19(20)22(33)27-14-7-4-6-12(23)17(14)25)16(31)10-30-15-8-3-2-5-11(15)18(28-30)21(26)32/h2-8,13,19-20H,9-10H2,1H3,(H2,26,32)(H,27,33)/t13-,19-,20+/m0/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,3S,4S)-2-[(3-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 536.33 g/mol, XLogP of 2.24, 6 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-bromo-2-fluorophenyl)carbamoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 71009627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).