1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C28H29ClFN7O3 — CID 130301984

IUPAC1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl)N1CCN2CCCC2C1
InChIInChI=1S/C28H29ClFN7O3/c29-25-18(30)3-6-22-24(25)28(27(40)37(22)16-23(38)36-13-12-34-9-1-2-17(34)15-36)7-10-35(11-8-28)26(39)20-5-4-19-21(32-20)14-31-33-19/h3-6,14,17H,1-2,7-13,15-16H2,(H,31,33)
InChIKeyJKOHFNOMPOZOFC-UHFFFAOYSA-N
MW566.04 g/mol
LogP2.58
Rot. Bonds3

About 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 130301984) has the molecular formula C28H29ClFN7O3 and a molecular weight of 566.04 g/mol. Its IUPAC name is 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130301984
Molecular FormulaC28H29ClFN7O3
Molecular Weight566.04 g/mol
Exact Mass565.20
IUPAC Name1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl)N1CCN2CCCC2C1
InChIInChI=1S/C28H29ClFN7O3/c29-25-18(30)3-6-22-24(25)28(27(40)37(22)16-23(38)36-13-12-34-9-1-2-17(34)15-36)7-10-35(11-8-28)26(39)20-5-4-19-21(32-20)14-31-33-19/h3-6,14,17H,1-2,7-13,15-16H2,(H,31,33)
InChIKeyJKOHFNOMPOZOFC-UHFFFAOYSA-N
XLogP2.58
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.04
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89444896
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
1-[2-[(1R,3S,5R)-3-[[3-(3-chloro-2-pyridinyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009516
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
US10618897, Example 131
CID 130301861
US10618897, Example 60
CID 130301873
US10618897, Example 99
CID 130301907
US10618897, Example 31
CID 130301913
US10618897, Example 157
CID 130301916
US10618897, Example 94
CID 130301917
US10618897, Example 148
CID 130301923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130301984) is 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl)N1CCN2CCCC2C1.
What is the InChIKey of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 JKOHFNOMPOZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O3/c29-25-18(30)3-6-22-24(25)28(27(40)37(22)16-23(38)36-13-12-34-9-1-2-17(34)15-36)7-10-35(11-8-28)26(39)20-5-4-19-21(32-20)14-31-33-19/h3-6,14,17H,1-2,7-13,15-16H2,(H,31,33).
What are the key properties of 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 566.04 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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 130301984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).