3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione

C49H56FN11O3 — CID 177355520

IUPAC3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
SMILESC[C@@H](c1cc2c(-c3ccc4[nH]ncc4c3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(c5ncc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
InChIInChI=1S/C49H56FN11O3/c1-31(44-27-40-39(11-16-51-46(40)57(44)2)36-7-8-42-37(25-36)28-53-56-42)59-19-14-34(15-20-59)33-3-5-35(6-4-33)49(64)61-17-12-32(13-18-61)30-58-21-23-60(24-22-58)47-41(50)26-38(29-52-47)54-43-9-10-45(62)55-48(43)63/h3-8,11,16,25-29,31-32,34,43,54H,9-10,12-15,17-24,30H2,1-2H3,(H,53,56)(H,55,62,63)/t31-,43?/m0/s1
InChIKeyWKKPCQUHHAIDFD-OAKQUNKWSA-N
MW866.06 g/mol
LogP6.48
Rot. Bonds10

About 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione

3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 177355520) has the molecular formula C49H56FN11O3 and a molecular weight of 866.06 g/mol. Its IUPAC name is 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
PubChem CID177355520
Molecular FormulaC49H56FN11O3
Molecular Weight866.06 g/mol
Exact Mass865.46
IUPAC Name3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
SMILESC[C@@H](c1cc2c(-c3ccc4[nH]ncc4c3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(c5ncc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1
InChIInChI=1S/C49H56FN11O3/c1-31(44-27-40-39(11-16-51-46(40)57(44)2)36-7-8-42-37(25-36)28-53-56-42)59-19-14-34(15-20-59)33-3-5-35(6-4-33)49(64)61-17-12-32(13-18-61)30-58-21-23-60(24-22-58)47-41(50)26-38(29-52-47)54-43-9-10-45(62)55-48(43)63/h3-8,11,16,25-29,31-32,34,43,54H,9-10,12-15,17-24,30H2,1-2H3,(H,53,56)(H,55,62,63)/t31-,43?/m0/s1
InChIKeyWKKPCQUHHAIDFD-OAKQUNKWSA-N
XLogP6.48
TPSA147.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.06
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?
The IUPAC name of 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione (CID 177355520) is 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?
The canonical SMILES for 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione is C[C@@H](c1cc2c(-c3ccc4[nH]ncc4c3)ccnc2n1C)N1CCC(c2ccc(C(=O)N3CCC(CN4CCN(c5ncc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)CC1.
What is the InChIKey of 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?
The InChIKey is WKKPCQUHHAIDFD-OAKQUNKWSA-N. The full InChI is InChI=1S/C49H56FN11O3/c1-31(44-27-40-39(11-16-51-46(40)57(44)2)36-7-8-42-37(25-36)28-53-56-42)59-19-14-34(15-20-59)33-3-5-35(6-4-33)49(64)61-17-12-32(13-18-61)30-58-21-23-60(24-22-58)47-41(50)26-38(29-52-47)54-43-9-10-45(62)55-48(43)63/h3-8,11,16,25-29,31-32,34,43,54H,9-10,12-15,17-24,30H2,1-2H3,(H,53,56)(H,55,62,63)/t31-,43?/m0/s1.
What are the key properties of 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?
3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 866.06 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-6-[4-[[1-[4-[1-[(1S)-1-[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 177355520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).