4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one

C26H21ClF5N5O3 — CID 130301924

IUPAC4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C26H21ClF5N5O3/c27-21-16(28)2-4-18-20(21)24(23(40)37(18)11-19(38)36-12-25(29,30)26(31,32)13-36)5-7-35(8-6-24)22(39)14-1-3-17-15(9-14)10-33-34-17/h1-4,9-10H,5-8,11-13H2,(H,33,34)
InChIKeyPHMUWLIGFCKMKU-UHFFFAOYSA-N
MW581.93 g/mol
LogP3.99
Rot. Bonds3

About 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one

4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301924) has the molecular formula C26H21ClF5N5O3 and a molecular weight of 581.93 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID130301924
Molecular FormulaC26H21ClF5N5O3
Molecular Weight581.93 g/mol
Exact Mass581.13
IUPAC Name4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C26H21ClF5N5O3/c27-21-16(28)2-4-18-20(21)24(23(40)37(18)11-19(38)36-12-25(29,30)26(31,32)13-36)5-7-35(8-6-24)22(39)14-1-3-17-15(9-14)10-33-34-17/h1-4,9-10H,5-8,11-13H2,(H,33,34)
InChIKeyPHMUWLIGFCKMKU-UHFFFAOYSA-N
XLogP3.99
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
2-tert-butyl-1'-(3-chloro-2H-indazole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 73292554
8-(7-methyl-1H-indazole-5-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
CID 145982863
US9796741, cmp No. 1
CID 91844719
1-(2-((2S,4R)-2-(2''-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyridazin-3-ylethynyl)-1H-indazole-3-carboxamide
CID 118322953
1-(2-((2S,4R)-2-(2''-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyridazin-4-ylethynyl)-1H-indazole-3-carboxamide
CID 118322960
5-((1H-pyrazol-4-yl)ethynyl)-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazole-3-carboxamide
CID 118322962
US9796741, cmp No. 45
CID 118323681
US9796741, cmp No. 62
CID 118323700
US10618897, Example 131
CID 130301861
US10618897, Example 41
CID 130301862
US10618897, Example 60
CID 130301873

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one (CID 130301924) is 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is PHMUWLIGFCKMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF5N5O3/c27-21-16(28)2-4-18-20(21)24(23(40)37(18)11-19(38)36-12-25(29,30)26(31,32)13-36)5-7-35(8-6-24)22(39)14-1-3-17-15(9-14)10-33-34-17/h1-4,9-10H,5-8,11-13H2,(H,33,34).
What are the key properties of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one?
4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 581.93 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).