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

C27H28ClFN6O3 — CID 130302008

IUPAC4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC1(C)CCCN1C(=O)CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl
InChIInChI=1S/C27H28ClFN6O3/c1-26(2)8-3-11-35(26)21(36)15-34-20-7-4-16(29)23(28)22(20)27(25(34)38)9-12-33(13-10-27)24(37)18-6-5-17-19(31-18)14-30-32-17/h4-7,14H,3,8-13,15H2,1-2H3,(H,30,32)
InChIKeyIZDVWKQTGZYNOC-UHFFFAOYSA-N
MW539.01 g/mol
LogP3.67
Rot. Bonds3

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

4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130302008) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130302008
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC Name4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC1(C)CCCN1C(=O)CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl
InChIInChI=1S/C27H28ClFN6O3/c1-26(2)8-3-11-35(26)21(36)15-34-20-7-4-16(29)23(28)22(20)27(25(34)38)9-12-33(13-10-27)24(37)18-6-5-17-19(31-18)14-30-32-17/h4-7,14H,3,8-13,15H2,1-2H3,(H,30,32)
InChIKeyIZDVWKQTGZYNOC-UHFFFAOYSA-N
XLogP3.67
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-1'-(3-chloro-1H-indole-5-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967949
2-tert-butyl-1'-(3-chloro-1H-indole-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967950
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
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)methanone
CID 118879403
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-chloro-2-fluorophenyl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009533
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 164
CID 130301883
US10618897, Example 142
CID 130301905

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130302008) is 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is CC1(C)CCCN1C(=O)CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl.
What is the InChIKey of 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is IZDVWKQTGZYNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-26(2)8-3-11-35(26)21(36)15-34-20-7-4-16(29)23(28)22(20)27(25(34)38)9-12-33(13-10-27)24(37)18-6-5-17-19(31-18)14-30-32-17/h4-7,14H,3,8-13,15H2,1-2H3,(H,30,32).
What are the key properties of 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 539.01 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 4-chloro-1-[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130302008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).