4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one

C27H26BrF3N6O2 — CID 130323575

IUPAC4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one
SMILESC=C(c1cc2cn[nH]c2cn1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@H]1C(F)(F)F)c1cccc(Br)c12
InChIInChI=1S/C27H26BrF3N6O2/c1-16(19-12-17-13-33-34-20(17)14-32-19)35-10-7-26(8-11-35)24-18(28)4-2-5-21(24)37(25(26)39)15-23(38)36-9-3-6-22(36)27(29,30)31/h2,4-5,12-14,22H,1,3,6-11,15H2,(H,33,34)/t22-/m0/s1
InChIKeyZGOFDCRTYUTCLF-QFIPXVFZSA-N
MW603.44 g/mol
LogP4.62
Rot. Bonds4

About 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one

4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130323575) has the molecular formula C27H26BrF3N6O2 and a molecular weight of 603.44 g/mol. Its IUPAC name is 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID130323575
Molecular FormulaC27H26BrF3N6O2
Molecular Weight603.44 g/mol
Exact Mass602.13
IUPAC Name4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one
SMILESC=C(c1cc2cn[nH]c2cn1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@H]1C(F)(F)F)c1cccc(Br)c12
InChIInChI=1S/C27H26BrF3N6O2/c1-16(19-12-17-13-33-34-20(17)14-32-19)35-10-7-26(8-11-35)24-18(28)4-2-5-21(24)37(25(26)39)15-23(38)36-9-3-6-22(36)27(29,30)31/h2,4-5,12-14,22H,1,3,6-11,15H2,(H,33,34)/t22-/m0/s1
InChIKeyZGOFDCRTYUTCLF-QFIPXVFZSA-N
XLogP4.62
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one (CID 130323575) is 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one is C=C(c1cc2cn[nH]c2cn1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@H]1C(F)(F)F)c1cccc(Br)c12.
What is the InChIKey of 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is ZGOFDCRTYUTCLF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26BrF3N6O2/c1-16(19-12-17-13-33-34-20(17)14-32-19)35-10-7-26(8-11-35)24-18(28)4-2-5-21(24)37(25(26)39)15-23(38)36-9-3-6-22(36)27(29,30)31/h2,4-5,12-14,22H,1,3,6-11,15H2,(H,33,34)/t22-/m0/s1.
What are the key properties of 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one?
4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 603.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-1'-[1-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethenyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130323575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).