3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C47H51ClFN9O5 — CID 172591098

IUPAC3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)CN4CCC(O)(C(=O)N5CCC(Nc6ncc(Cl)c(-c7cccc(-c8ccc(F)cc8)c7)n6)CC5)CC4)CC3)cc21
InChIInChI=1S/C47H51ClFN9O5/c1-55-39-26-32(7-10-36(39)43(54-55)37-11-12-40(59)52-44(37)61)30-13-19-57(20-14-30)41(60)28-56-23-17-47(63,18-24-56)45(62)58-21-15-35(16-22-58)51-46-50-27-38(48)42(53-46)33-4-2-3-31(25-33)29-5-8-34(49)9-6-29/h2-10,25-27,30,35,37,63H,11-24,28H2,1H3,(H,50,51,53)(H,52,59,61)
InChIKeyGNLVPVHGYWVLJD-UHFFFAOYSA-N
MW876.43 g/mol
LogP5.65
Rot. Bonds9

About 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 172591098) has the molecular formula C47H51ClFN9O5 and a molecular weight of 876.43 g/mol. Its IUPAC name is 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID172591098
Molecular FormulaC47H51ClFN9O5
Molecular Weight876.43 g/mol
Exact Mass875.37
IUPAC Name3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)CN4CCC(O)(C(=O)N5CCC(Nc6ncc(Cl)c(-c7cccc(-c8ccc(F)cc8)c7)n6)CC5)CC4)CC3)cc21
InChIInChI=1S/C47H51ClFN9O5/c1-55-39-26-32(7-10-36(39)43(54-55)37-11-12-40(59)52-44(37)61)30-13-19-57(20-14-30)41(60)28-56-23-17-47(63,18-24-56)45(62)58-21-15-35(16-22-58)51-46-50-27-38(48)42(53-46)33-4-2-3-31(25-33)29-5-8-34(49)9-6-29/h2-10,25-27,30,35,37,63H,11-24,28H2,1H3,(H,50,51,53)(H,52,59,61)
InChIKeyGNLVPVHGYWVLJD-UHFFFAOYSA-N
XLogP5.65
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.43
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

[4-[[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]cyclohexyl] 4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 172592051
3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 172591419
3-[6-[1-[1-[2-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172590303
3-[6-[1-[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178004295
[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate
CID 172590171
3-[5-[1-[2-[4-[(3S)-3-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 172591227
3-[6-[1-[2-[4-[4-[[5-chloro-4-(3-cyclohexa-1,5-dien-1-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172591216
3-[6-[1-[[1-[[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylmethyl]cyclopropyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 178017702
tert-butyl 7-[2-[4-[[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]methyl]anilino]quinazolin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197823
3-[6-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176911942
1-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 172590781
3-[6-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 172590483

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 172591098) is 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)CN4CCC(O)(C(=O)N5CCC(Nc6ncc(Cl)c(-c7cccc(-c8ccc(F)cc8)c7)n6)CC5)CC4)CC3)cc21.
What is the InChIKey of 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is GNLVPVHGYWVLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51ClFN9O5/c1-55-39-26-32(7-10-36(39)43(54-55)37-11-12-40(59)52-44(37)61)30-13-19-57(20-14-30)41(60)28-56-23-17-47(63,18-24-56)45(62)58-21-15-35(16-22-58)51-46-50-27-38(48)42(53-46)33-4-2-3-31(25-33)29-5-8-34(49)9-6-29/h2-10,25-27,30,35,37,63H,11-24,28H2,1H3,(H,50,51,53)(H,52,59,61).
What are the key properties of 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 876.43 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[2-[4-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-4-hydroxypiperidin-1-yl]acetyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 172591098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).