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

C26H26F3N5O3 — CID 130302028

IUPAC2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
SMILESCc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCCC(F)(F)F
InChIInChI=1S/C26H26F3N5O3/c1-16-3-2-4-20-22(16)25(24(37)34(20)15-21(35)30-10-7-26(27,28)29)8-11-33(12-9-25)23(36)17-5-6-19-18(13-17)14-31-32-19/h2-6,13-14H,7-12,15H2,1H3,(H,30,35)(H,31,32)
InChIKeyMXHPNVPSESZEEE-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.46
Rot. Bonds5

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

2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide (PubChem CID 130302028) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide.

Molecular Properties

Compound Name2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
PubChem CID130302028
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide
SMILESCc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCCC(F)(F)F
InChIInChI=1S/C26H26F3N5O3/c1-16-3-2-4-20-22(16)25(24(37)34(20)15-21(35)30-10-7-26(27,28)29)8-11-33(12-9-25)23(36)17-5-6-19-18(13-17)14-31-32-19/h2-6,13-14H,7-12,15H2,1H3,(H,30,35)(H,31,32)
InChIKeyMXHPNVPSESZEEE-UHFFFAOYSA-N
XLogP3.46
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
The IUPAC name of 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide (CID 130302028) is 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide.
What is the SMILES notation for 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
The canonical SMILES for 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide is Cc1cccc2c1C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCCC(F)(F)F.
What is the InChIKey of 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
The InChIKey is MXHPNVPSESZEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-16-3-2-4-20-22(16)25(24(37)34(20)15-21(35)30-10-7-26(27,28)29)8-11-33(12-9-25)23(36)17-5-6-19-18(13-17)14-31-32-19/h2-6,13-14H,7-12,15H2,1H3,(H,30,35)(H,31,32).
What are the key properties of 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide?
2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide has a molecular weight of 513.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(3,3,3-trifluoropropyl)acetamide is sourced from PubChem (CID 130302028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).