3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C23H31FN6O2 — CID 170432425

IUPAC3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C[C@H]4CCNC[C@@H]4F)CC3)cc21
InChIInChI=1S/C23H31FN6O2/c1-28-20-12-16(2-3-17(20)22(27-28)18-4-5-21(31)26-23(18)32)30-10-8-29(9-11-30)14-15-6-7-25-13-19(15)24/h2-3,12,15,18-19,25H,4-11,13-14H2,1H3,(H,26,31,32)/t15-,18?,19+/m1/s1
InChIKeyMVXVQKJXKAKZQN-JNBCYNBSSA-N
MW442.54 g/mol
LogP1.16
Rot. Bonds4

About 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170432425) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID170432425
Molecular FormulaC23H31FN6O2
Molecular Weight442.54 g/mol
Exact Mass442.25
IUPAC Name3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C[C@H]4CCNC[C@@H]4F)CC3)cc21
InChIInChI=1S/C23H31FN6O2/c1-28-20-12-16(2-3-17(20)22(27-28)18-4-5-21(31)26-23(18)32)30-10-8-29(9-11-30)14-15-6-7-25-13-19(15)24/h2-3,12,15,18-19,25H,4-11,13-14H2,1H3,(H,26,31,32)/t15-,18?,19+/m1/s1
InChIKeyMVXVQKJXKAKZQN-JNBCYNBSSA-N
XLogP1.16
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.16
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

(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
3-[6-[4-[difluoro(piperidin-4-yl)methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178161716
3-[6-[3,3-dimethyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432701
3-[6-[4-(4-cyclohexylbutyl)piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 175632297
3-[1-methyl-6-[7-(piperazin-1-ylmethyl)-2-azaspiro[3.5]nonan-2-yl]indazol-3-yl]piperidine-2,6-dione
CID 170629865
3-[1-methyl-6-[3-(piperidin-4-ylmethyl)pyrrolidin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170629938
3-[6-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 172587223
3-[1-methyl-6-[2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321853
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetic acid
CID 156507226
3-[1-methyl-6-[3-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
CID 170322501
3-[1-methyl-6-[(3R)-pyrrolidin-3-yl]indazol-3-yl]piperidine-2,6-dione
CID 170321612
4-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]piperidine-1-carbaldehyde
CID 178160939

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170432425) is 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(C[C@H]4CCNC[C@@H]4F)CC3)cc21.
What is the InChIKey of 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is MVXVQKJXKAKZQN-JNBCYNBSSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-28-20-12-16(2-3-17(20)22(27-28)18-4-5-21(31)26-23(18)32)30-10-8-29(9-11-30)14-15-6-7-25-13-19(15)24/h2-3,12,15,18-19,25H,4-11,13-14H2,1H3,(H,26,31,32)/t15-,18?,19+/m1/s1.
What are the key properties of 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 442.54 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170432425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).