(3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid

C24H31FN6O4 — CID 170433230

IUPAC(3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C[C@@H]4CCN(C(=O)O)C[C@H]4F)CC3)cc21
InChIInChI=1S/C24H31FN6O4/c1-28-20-12-16(2-3-17(20)22(27-28)18-4-5-21(32)26-23(18)33)30-10-8-29(9-11-30)13-15-6-7-31(24(34)35)14-19(15)25/h2-3,12,15,18-19H,4-11,13-14H2,1H3,(H,34,35)(H,26,32,33)/t15-,18?,19+/m0/s1
InChIKeyBWVUABBWEXTZKL-JMRRQPBMSA-N
MW486.55 g/mol
LogP1.55
Rot. Bonds4

About (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid

(3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 170433230) has the molecular formula C24H31FN6O4 and a molecular weight of 486.55 g/mol. Its IUPAC name is (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID170433230
Molecular FormulaC24H31FN6O4
Molecular Weight486.55 g/mol
Exact Mass486.24
IUPAC Name(3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C[C@@H]4CCN(C(=O)O)C[C@H]4F)CC3)cc21
InChIInChI=1S/C24H31FN6O4/c1-28-20-12-16(2-3-17(20)22(27-28)18-4-5-21(32)26-23(18)33)30-10-8-29(9-11-30)13-15-6-7-31(24(34)35)14-19(15)25/h2-3,12,15,18-19H,4-11,13-14H2,1H3,(H,34,35)(H,26,32,33)/t15-,18?,19+/m0/s1
InChIKeyBWVUABBWEXTZKL-JMRRQPBMSA-N
XLogP1.55
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid with MolForge

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Related Compounds

3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432425
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetic acid
CID 156507226
3-[6-[4-(4-cyclohexylbutyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632297
ethyl 4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate;hydrofluoride
CID 178160958
ethyl 4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 178161660
(3R,4S)-4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 170313763
tert-butyl 4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate;ethane
CID 178160748
3-[6-[4-(4-cyclohexylbutyl)-3-fluoropiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175635442
3-[1-methyl-6-[3-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170322501
4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]piperidine-1-carbaldehyde
CID 178160939
3-[6-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170434898
tert-butyl 4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]cyclohexane-1-carboxylate
CID 172589989

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid (CID 170433230) is (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C[C@@H]4CCN(C(=O)O)C[C@H]4F)CC3)cc21.
What is the InChIKey of (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is BWVUABBWEXTZKL-JMRRQPBMSA-N. The full InChI is InChI=1S/C24H31FN6O4/c1-28-20-12-16(2-3-17(20)22(27-28)18-4-5-21(32)26-23(18)33)30-10-8-29(9-11-30)13-15-6-7-31(24(34)35)14-19(15)25/h2-3,12,15,18-19H,4-11,13-14H2,1H3,(H,34,35)(H,26,32,33)/t15-,18?,19+/m0/s1.
What are the key properties of (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid?
(3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 170433230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).