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

C27H24ClF4N5O3 — CID 130302004

IUPAC4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@@H]1C(F)(F)F)c1ccc(F)c(Cl)c12
InChIInChI=1S/C27H24ClF4N5O3/c28-23-17(29)4-6-19-22(23)26(25(40)37(19)14-21(38)36-9-1-2-20(36)27(30,31)32)7-10-35(11-8-26)24(39)15-3-5-18-16(12-15)13-33-34-18/h3-6,12-13,20H,1-2,7-11,14H2,(H,33,34)/t20-/m1/s1
InChIKeyCCXWAEWZVUYNJP-HXUWFJFHSA-N
MW577.97 g/mol
LogP4.43
Rot. Bonds3

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

4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130302004) has the molecular formula C27H24ClF4N5O3 and a molecular weight of 577.97 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-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-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID130302004
Molecular FormulaC27H24ClF4N5O3
Molecular Weight577.97 g/mol
Exact Mass577.15
IUPAC Name4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@@H]1C(F)(F)F)c1ccc(F)c(Cl)c12
InChIInChI=1S/C27H24ClF4N5O3/c28-23-17(29)4-6-19-22(23)26(25(40)37(19)14-21(38)36-9-1-2-20(36)27(30,31)32)7-10-35(11-8-26)24(39)15-3-5-18-16(12-15)13-33-34-18/h3-6,12-13,20H,1-2,7-11,14H2,(H,33,34)/t20-/m1/s1
InChIKeyCCXWAEWZVUYNJP-HXUWFJFHSA-N
XLogP4.43
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.97
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one with MolForge

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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
US10112937, Example 437
CID 90456100
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-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-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one (CID 130302004) is 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-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-[(2R)-2-(trifluoromethyl)pyrrolidin-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-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one is O=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@@H]1C(F)(F)F)c1ccc(F)c(Cl)c12.
What is the InChIKey of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is CCXWAEWZVUYNJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24ClF4N5O3/c28-23-17(29)4-6-19-22(23)26(25(40)37(19)14-21(38)36-9-1-2-20(36)27(30,31)32)7-10-35(11-8-26)24(39)15-3-5-18-16(12-15)13-33-34-18/h3-6,12-13,20H,1-2,7-11,14H2,(H,33,34)/t20-/m1/s1.
What are the key properties of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?
4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 577.97 g/mol, XLogP of 4.43, 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-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130302004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).