2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H20ClF4N5O3 — CID 130301939

IUPAC2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)NCC(F)(F)F
InChIInChI=1S/C24H20ClF4N5O3/c25-20-15(26)2-4-17-19(20)23(22(37)34(17)11-18(35)30-12-24(27,28)29)5-7-33(8-6-23)21(36)13-1-3-16-14(9-13)10-31-32-16/h1-4,9-10H,5-8,11-12H2,(H,30,35)(H,31,32)
InChIKeyLKGFLOVZMQFASL-UHFFFAOYSA-N
MW537.90 g/mol
LogP3.55
Rot. Bonds4

About 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130301939) has the molecular formula C24H20ClF4N5O3 and a molecular weight of 537.90 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID130301939
Molecular FormulaC24H20ClF4N5O3
Molecular Weight537.90 g/mol
Exact Mass537.12
IUPAC Name2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)NCC(F)(F)F
InChIInChI=1S/C24H20ClF4N5O3/c25-20-15(26)2-4-17-19(20)23(22(37)34(17)11-18(35)30-12-24(27,28)29)5-7-33(8-6-23)21(36)13-1-3-16-14(9-13)10-31-32-16/h1-4,9-10H,5-8,11-12H2,(H,30,35)(H,31,32)
InChIKeyLKGFLOVZMQFASL-UHFFFAOYSA-N
XLogP3.55
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.90
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1H-indazole-5-carboxamide
CID 77844663
2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[(4-chloro-1H-indazol-6-yl)amino]-3-oxopropyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
CID 117985339
2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide
CID 134540391
1-tert-butyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 52933949
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
US10233182, Example 68
CID 118417552
1-ethyl-1'-(1H-indazole-5-carbonyl)spiro[4,6-dihydroindazole-5,4'-piperidine]-7-one
CID 118723382
8-(7-methyl-1H-indazole-5-carbonyl)-2-[4-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
CID 145982863
6-[2-chloro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-N-methyl-1H-indazole-3-carboxamide
CID 162645791
6-[2-chloro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-N-ethyl-1H-indazole-3-carboxamide
CID 162650305

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130301939) is 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)NCC(F)(F)F.
What is the InChIKey of 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LKGFLOVZMQFASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N5O3/c25-20-15(26)2-4-17-19(20)23(22(37)34(17)11-18(35)30-12-24(27,28)29)5-7-33(8-6-23)21(36)13-1-3-16-14(9-13)10-31-32-16/h1-4,9-10H,5-8,11-12H2,(H,30,35)(H,31,32).
What are the key properties of 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 537.90 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130301939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).