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

C23H19ClF4N6O3 — CID 130301987

IUPAC2-[4-chloro-5-fluoro-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(F)c2Cl)NCC(F)(F)F
InChIInChI=1S/C23H19ClF4N6O3/c24-19-13(25)1-2-16-18(19)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)
InChIKeyFNZWKBKCYWAXFT-UHFFFAOYSA-N
MW538.89 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-chloro-5-fluoro-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-chloro-5-fluoro-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 130301987) has the molecular formula C23H19ClF4N6O3 and a molecular weight of 538.89 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-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-chloro-5-fluoro-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 CID130301987
Molecular FormulaC23H19ClF4N6O3
Molecular Weight538.89 g/mol
Exact Mass538.11
IUPAC Name2-[4-chloro-5-fluoro-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(F)c2Cl)NCC(F)(F)F
InChIInChI=1S/C23H19ClF4N6O3/c24-19-13(25)1-2-16-18(19)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)
InChIKeyFNZWKBKCYWAXFT-UHFFFAOYSA-N
XLogP2.95
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.89
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-5-fluoro-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
Ddr1-IN-4
CID 130301864
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
4,6-dichloro-N-[[5-(1,3-dimethylpyrazol-4-yl)-4-methyl-2-pyridinyl]methyl]-1H-indole-2-carboxamide
CID 164613342
1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506360
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-fluoro-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-chloro-5-fluoro-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 130301987) is 2-[4-chloro-5-fluoro-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-chloro-5-fluoro-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-chloro-5-fluoro-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(F)c2Cl)NCC(F)(F)F.
What is the InChIKey of 2-[4-chloro-5-fluoro-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 FNZWKBKCYWAXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N6O3/c24-19-13(25)1-2-16-18(19)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-chloro-5-fluoro-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-chloro-5-fluoro-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 538.89 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-fluoro-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 130301987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).