3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione

C24H31F3N6O2 — CID 170433645

IUPAC3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCNC[C@H]4C(F)(F)F)CC3)c21
InChIInChI=1S/C24H31F3N6O2/c1-31-22-16(21(30-31)17-5-6-20(34)29-23(17)35)3-2-4-18(22)32-10-7-15(8-11-32)14-33-12-9-28-13-19(33)24(25,26)27/h2-4,15,17,19,28H,5-14H2,1H3,(H,29,34,35)/t17?,19-/m0/s1
InChIKeyFYKIBITWCUZBTD-NNBQYGFHSA-N
MW492.55 g/mol
LogP2.15
Rot. Bonds4

About 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione

3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione (PubChem CID 170433645) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione
PubChem CID170433645
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCNC[C@H]4C(F)(F)F)CC3)c21
InChIInChI=1S/C24H31F3N6O2/c1-31-22-16(21(30-31)17-5-6-20(34)29-23(17)35)3-2-4-18(22)32-10-7-15(8-11-32)14-33-12-9-28-13-19(33)24(25,26)27/h2-4,15,17,19,28H,5-14H2,1H3,(H,29,34,35)/t17?,19-/m0/s1
InChIKeyFYKIBITWCUZBTD-NNBQYGFHSA-N
XLogP2.15
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[1-methyl-7-[4-(piperidin-4-ylmethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170433398
3-[1-methyl-7-(2-methylpiperazin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 175963231
3-[7-[3,3-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170434301
3-[7-[4-[[3-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432983
3-[7-[(3S,5S)-3,5-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433493
3-[1-methyl-7-[3-(piperidin-4-ylmethyl)azetidin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170432760
tert-butyl (3S)-4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170617028
3-[1-methyl-7-(3-piperazin-1-ylpiperidin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 170432476
3-[7-[4-[[4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433318
3-[7-[4-[[(2S)-4-(5-chloro-4-iodo-2-pyridinyl)-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433311
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
3-[7-[4-[(2R)-5-cyclohexylpentan-2-yl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632812

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione (CID 170433645) is 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCNC[C@H]4C(F)(F)F)CC3)c21.
What is the InChIKey of 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione?
The InChIKey is FYKIBITWCUZBTD-NNBQYGFHSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-31-22-16(21(30-31)17-5-6-20(34)29-23(17)35)3-2-4-18(22)32-10-7-15(8-11-32)14-33-12-9-28-13-19(33)24(25,26)27/h2-4,15,17,19,28H,5-14H2,1H3,(H,29,34,35)/t17?,19-/m0/s1.
What are the key properties of 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione?
3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione has a molecular weight of 492.55 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-7-[4-[[(2S)-2-(trifluoromethyl)piperazin-1-yl]methyl]piperidin-1-yl]indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170433645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).