5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one

C26H24ClF3N6O3 — CID 130301917

IUPAC5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@H]1C(F)(F)F)c1ccc(Cl)nc12
InChIInChI=1S/C26H24ClF3N6O3/c27-20-6-5-18-22(32-20)25(24(39)36(18)14-21(37)35-9-1-2-19(35)26(28,29)30)7-10-34(11-8-25)23(38)15-3-4-17-16(12-15)13-31-33-17/h3-6,12-13,19H,1-2,7-11,14H2,(H,31,33)/t19-/m0/s1
InChIKeyWMLROQVOUNYSAB-IBGZPJMESA-N
MW560.96 g/mol
LogP3.69
Rot. Bonds3

About 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one

5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one (PubChem CID 130301917) has the molecular formula C26H24ClF3N6O3 and a molecular weight of 560.96 g/mol. Its IUPAC name is 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one.

Molecular Properties

Compound Name5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
PubChem CID130301917
Molecular FormulaC26H24ClF3N6O3
Molecular Weight560.96 g/mol
Exact Mass560.16
IUPAC Name5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
SMILESO=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@H]1C(F)(F)F)c1ccc(Cl)nc12
InChIInChI=1S/C26H24ClF3N6O3/c27-20-6-5-18-22(32-20)25(24(39)36(18)14-21(37)35-9-1-2-19(35)26(28,29)30)7-10-34(11-8-25)23(38)15-3-4-17-16(12-15)13-31-33-17/h3-6,12-13,19H,1-2,7-11,14H2,(H,31,33)/t19-/m0/s1
InChIKeyWMLROQVOUNYSAB-IBGZPJMESA-N
XLogP3.69
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.96
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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
5-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-1H-indole-2-carboxamide
CID 70675044
2-tert-butyl-1'-[3-(trifluoromethyl)-2H-indazole-5-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 73292553
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
N-[1-(3,5-dichloro-4-pyridinyl)ethyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 127047591
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89444896
(1-(2-chlorophenyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)(1H-indol-2-yl)methanone
CID 44426950
N-[(3,5-dichloro-4-pyridinyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047589
N-[(2-chloro-4-pyridinyl)methyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047590
3-(2-methyl-4-pyridinyl)-N-[1-(2,3,5-trichloro-4-pyridinyl)ethyl]-1H-indazole-5-carboxamide
CID 127047724
1'-(1H-indazole-5-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967692

Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The IUPAC name of 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one (CID 130301917) is 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one.
What is the SMILES notation for 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The canonical SMILES for 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one is O=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC[C@H]1C(F)(F)F)c1ccc(Cl)nc12.
What is the InChIKey of 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The InChIKey is WMLROQVOUNYSAB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24ClF3N6O3/c27-20-6-5-18-22(32-20)25(24(39)36(18)14-21(37)35-9-1-2-19(35)26(28,29)30)7-10-34(11-8-25)23(38)15-3-4-17-16(12-15)13-31-33-17/h3-6,12-13,19H,1-2,7-11,14H2,(H,31,33)/t19-/m0/s1.
What are the key properties of 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one?
5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one has a molecular weight of 560.96 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1-(1H-indazole-5-carbonyl)-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one is sourced from PubChem (CID 130301917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).