2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C23H19Cl2F3N6O3 — CID 130301913

IUPAC2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3cc4cn[nH]c4cn3)CC2)c2c1ccc(Cl)c2Cl)NCC(F)(F)F
InChIInChI=1S/C23H19Cl2F3N6O3/c24-13-1-2-16-18(19(13)25)22(21(37)34(16)10-17(35)30-11-23(26,27)28)3-5-33(6-4-22)20(36)14-7-12-8-31-32-15(12)9-29-14/h1-2,7-9H,3-6,10-11H2,(H,30,35)(H,31,32)
InChIKeyVMGNXIDRCYLZQE-UHFFFAOYSA-N
MW555.34 g/mol
LogP3.46
Rot. Bonds4

About 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130301913) has the molecular formula C23H19Cl2F3N6O3 and a molecular weight of 555.34 g/mol. Its IUPAC name is 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID130301913
Molecular FormulaC23H19Cl2F3N6O3
Molecular Weight555.34 g/mol
Exact Mass554.08
IUPAC Name2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3cc4cn[nH]c4cn3)CC2)c2c1ccc(Cl)c2Cl)NCC(F)(F)F
InChIInChI=1S/C23H19Cl2F3N6O3/c24-13-1-2-16-18(19(13)25)22(21(37)34(16)10-17(35)30-11-23(26,27)28)3-5-33(6-4-22)20(36)14-7-12-8-31-32-15(12)9-29-14/h1-2,7-9H,3-6,10-11H2,(H,30,35)(H,31,32)
InChIKeyVMGNXIDRCYLZQE-UHFFFAOYSA-N
XLogP3.46
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

Factor D inhibitor 6
CID 68283608
4,6-dichloro-N-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]-1H-indole-2-carboxamide
CID 164613342
1-[2-[(1R,3S,5R)-3-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009743
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5,6-dichloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 118711186
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-N-methyl-1H-indazole-3-carboxamide
CID 162671623
1-(2-((1R,3S,5R)-3-((3-Chloro-2-fluorobenzyl)carbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 68283861
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-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009387
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-[[(1R)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide
CID 71009422
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-cyclopropylpyrazolo[3,4-c]pyridine-3-carboxamide
CID 71009464

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130301913) is 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCN(C(=O)c3cc4cn[nH]c4cn3)CC2)c2c1ccc(Cl)c2Cl)NCC(F)(F)F.
What is the InChIKey of 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VMGNXIDRCYLZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N6O3/c24-13-1-2-16-18(19(13)25)22(21(37)34(16)10-17(35)30-11-23(26,27)28)3-5-33(6-4-22)20(36)14-7-12-8-31-32-15(12)9-29-14/h1-2,7-9H,3-6,10-11H2,(H,30,35)(H,31,32).
What are the key properties of 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 555.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dichloro-2-oxo-1'-(1H-pyrazolo[3,4-c]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130301913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).