3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

C51H53F4N11O4 — CID 177301340

IUPAC3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCn6nc(CN7CCC(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)cc6C5)cc4F)CC2)n3C)cc1F
InChIInChI=1S/C51H53F4N11O4/c1-29(45-24-37-44(8-13-57-49(37)61(45)3)65-28-41(55)43(56-2)25-47(65)68)63-16-11-31(12-17-63)48-39(53)20-32(21-40(48)54)51(70)64-18-19-66-35(27-64)22-34(60-66)26-62-14-9-30(10-15-62)36-5-4-33(23-38(36)52)58-42-6-7-46(67)59-50(42)69/h4-5,8,11,13,20-25,28-30,42,56,58H,6-7,9-10,12,14-19,26-27H2,1-3H3,(H,59,67,69)/t29-,42?/m0/s1
InChIKeyKUUZZPJFJQSCHQ-OGIPZDPZSA-N
MW960.05 g/mol
LogP6.62
Rot. Bonds11

About 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177301340) has the molecular formula C51H53F4N11O4 and a molecular weight of 960.05 g/mol. Its IUPAC name is 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID177301340
Molecular FormulaC51H53F4N11O4
Molecular Weight960.05 g/mol
Exact Mass959.42
IUPAC Name3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCn6nc(CN7CCC(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)cc6C5)cc4F)CC2)n3C)cc1F
InChIInChI=1S/C51H53F4N11O4/c1-29(45-24-37-44(8-13-57-49(37)61(45)3)65-28-41(55)43(56-2)25-47(65)68)63-16-11-31(12-17-63)48-39(53)20-32(21-40(48)54)51(70)64-18-19-66-35(27-64)22-34(60-66)26-62-14-9-30(10-15-62)36-5-4-33(23-38(36)52)58-42-6-7-46(67)59-50(42)69/h4-5,8,11,13,20-25,28-30,42,56,58H,6-7,9-10,12,14-19,26-27H2,1-3H3,(H,59,67,69)/t29-,42?/m0/s1
InChIKeyKUUZZPJFJQSCHQ-OGIPZDPZSA-N
XLogP6.62
TPSA154.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.05
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177301340) is 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCn6nc(CN7CCC(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)cc6C5)cc4F)CC2)n3C)cc1F.
What is the InChIKey of 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is KUUZZPJFJQSCHQ-OGIPZDPZSA-N. The full InChI is InChI=1S/C51H53F4N11O4/c1-29(45-24-37-44(8-13-57-49(37)61(45)3)65-28-41(55)43(56-2)25-47(65)68)63-16-11-31(12-17-63)48-39(53)20-32(21-40(48)54)51(70)64-18-19-66-35(27-64)22-34(60-66)26-62-14-9-30(10-15-62)36-5-4-33(23-38(36)52)58-42-6-7-46(67)59-50(42)69/h4-5,8,11,13,20-25,28-30,42,56,58H,6-7,9-10,12,14-19,26-27H2,1-3H3,(H,59,67,69)/t29-,42?/m0/s1.
What are the key properties of 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 960.05 g/mol, XLogP of 6.62, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[5-[3,5-difluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177301340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).