4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C27H25ClF4N6O3 — CID 130302080

IUPAC4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1ccc2[nH]ncc2n1)c1cc2c(c(Cl)c1F)C1(CCNCC1)C(=O)N2CC(=O)N1CCCC1CC(F)(F)F
InChIInChI=1S/C27H25ClF4N6O3/c28-22-21-19(10-15(23(22)29)24(40)17-4-3-16-18(35-17)12-34-36-16)38(25(41)26(21)5-7-33-8-6-26)13-20(39)37-9-1-2-14(37)11-27(30,31)32/h3-4,10,12,14,33H,1-2,5-9,11,13H2,(H,34,36)
InChIKeyXQXHQZCPGILYQB-UHFFFAOYSA-N
MW592.98 g/mol
LogP3.89
Rot. Bonds5

About 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130302080) has the molecular formula C27H25ClF4N6O3 and a molecular weight of 592.98 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130302080
Molecular FormulaC27H25ClF4N6O3
Molecular Weight592.98 g/mol
Exact Mass592.16
IUPAC Name4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1ccc2[nH]ncc2n1)c1cc2c(c(Cl)c1F)C1(CCNCC1)C(=O)N2CC(=O)N1CCCC1CC(F)(F)F
InChIInChI=1S/C27H25ClF4N6O3/c28-22-21-19(10-15(23(22)29)24(40)17-4-3-16-18(35-17)12-34-36-16)38(25(41)26(21)5-7-33-8-6-26)13-20(39)37-9-1-2-14(37)11-27(30,31)32/h3-4,10,12,14,33H,1-2,5-9,11,13H2,(H,34,36)
InChIKeyXQXHQZCPGILYQB-UHFFFAOYSA-N
XLogP3.89
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.98
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130302080) is 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(c1ccc2[nH]ncc2n1)c1cc2c(c(Cl)c1F)C1(CCNCC1)C(=O)N2CC(=O)N1CCCC1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is XQXHQZCPGILYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N6O3/c28-22-21-19(10-15(23(22)29)24(40)17-4-3-16-18(35-17)12-34-36-16)38(25(41)26(21)5-7-33-8-6-26)13-20(39)37-9-1-2-14(37)11-27(30,31)32/h3-4,10,12,14,33H,1-2,5-9,11,13H2,(H,34,36).
What are the key properties of 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 592.98 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-6-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130302080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).