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

C27H25ClF4N6O3 — CID 130301907

IUPAC4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1ccc2[nH]ncc2n1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCCC1CC(F)(F)F)c1ccc(F)c(Cl)c12
InChIInChI=1S/C27H25ClF4N6O3/c28-23-16(29)3-6-20-22(23)26(25(41)38(20)14-21(39)37-9-1-2-15(37)12-27(30,31)32)7-10-36(11-8-26)24(40)18-5-4-17-19(34-18)13-33-35-17/h3-6,13,15H,1-2,7-12,14H2,(H,33,35)
InChIKeyMMMOLCFLTDJEJZ-UHFFFAOYSA-N
MW592.98 g/mol
LogP4.21
Rot. Bonds4

About 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-1'-(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]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301907) 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]-1'-(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]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130301907
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]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1ccc2[nH]ncc2n1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCCC1CC(F)(F)F)c1ccc(F)c(Cl)c12
InChIInChI=1S/C27H25ClF4N6O3/c28-23-16(29)3-6-20-22(23)26(25(41)38(20)14-21(39)37-9-1-2-15(37)12-27(30,31)32)7-10-36(11-8-26)24(40)18-5-4-17-19(34-18)13-33-35-17/h3-6,13,15H,1-2,7-12,14H2,(H,33,35)
InChIKeyMMMOLCFLTDJEJZ-UHFFFAOYSA-N
XLogP4.21
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.98
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ddr1-IN-4
CID 130301864
1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009359
1-[2-[(1R,3S,5R)-3-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
CID 71009363
1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-6-fluorophenyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009417
1-(2-((2S,4R)-2-(2''-chloro-4'',6''-difluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 118323364
1-(2-((2S,4R)-2-(2''-chloro-2,4'',5''-trifluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 118323647
US10618897, Example 131
CID 130301861
US10618897, Example 60
CID 130301873
US10618897, Example 164
CID 130301883
US10618897, Example 31
CID 130301913
US10618897, Example 157
CID 130301916
US10618897, Example 94
CID 130301917

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]-1'-(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]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130301907) is 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-1'-(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]-1'-(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]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(c1ccc2[nH]ncc2n1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCCC1CC(F)(F)F)c1ccc(F)c(Cl)c12.
What is the InChIKey of 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is MMMOLCFLTDJEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N6O3/c28-23-16(29)3-6-20-22(23)26(25(41)38(20)14-21(39)37-9-1-2-15(37)12-27(30,31)32)7-10-36(11-8-26)24(40)18-5-4-17-19(34-18)13-33-35-17/h3-6,13,15H,1-2,7-12,14H2,(H,33,35).
What are the key properties of 4-chloro-5-fluoro-1-[2-oxo-2-[2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethyl]-1'-(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]-1'-(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 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).