1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C28H28ClFN6O3 — CID 130302001

IUPAC1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-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)N1CCC3CCCC31)c1ccc(F)c(Cl)c12
InChIInChI=1S/C28H28ClFN6O3/c29-25-17(30)4-7-22-24(25)28(27(39)36(22)15-23(37)35-11-8-16-2-1-3-21(16)35)9-12-34(13-10-28)26(38)19-6-5-18-20(32-19)14-31-33-18/h4-7,14,16,21H,1-3,8-13,15H2,(H,31,33)
InChIKeyFOZKCHYNGWWLBH-UHFFFAOYSA-N
MW551.02 g/mol
LogP3.67
Rot. Bonds3

About 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130302001) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130302001
Molecular FormulaC28H28ClFN6O3
Molecular Weight551.02 g/mol
Exact Mass550.19
IUPAC Name1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-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)N1CCC3CCCC31)c1ccc(F)c(Cl)c12
InChIInChI=1S/C28H28ClFN6O3/c29-25-17(30)4-7-22-24(25)28(27(39)36(22)15-23(37)35-11-8-16-2-1-3-21(16)35)9-12-34(13-10-28)26(38)19-6-5-18-20(32-19)14-31-33-18/h4-7,14,16,21H,1-3,8-13,15H2,(H,31,33)
InChIKeyFOZKCHYNGWWLBH-UHFFFAOYSA-N
XLogP3.67
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Related Compounds

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-[[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
US10618897, Example 131
CID 130301861
US10618897, Example 60
CID 130301873
US10618897, Example 99
CID 130301907
US10618897, Example 31
CID 130301913
US10618897, Example 94
CID 130301917
US10618897, Example 148
CID 130301923
US10618897, Example 141
CID 130301924
US10618897, Example 144
CID 130301934
US10618897, Example 34
CID 130301962
US10618897, Example 35
CID 130301966

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130302001) is 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-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)N1CCC3CCCC31)c1ccc(F)c(Cl)c12.
What is the InChIKey of 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is FOZKCHYNGWWLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c29-25-17(30)4-7-22-24(25)28(27(39)36(22)15-23(37)35-11-8-16-2-1-3-21(16)35)9-12-34(13-10-28)26(38)19-6-5-18-20(32-19)14-31-33-18/h4-7,14,16,21H,1-3,8-13,15H2,(H,31,33).
What are the key properties of 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 551.02 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130302001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).