3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione

C53H59ClFN11O5 — CID 177301015

IUPAC3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione
SMILESCNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCn6nc(CN7CCC(c8ccc(NC9CCC(=O)NC9=O)c(OC)c8)CC7)c(Cl)c6C5)cc4F)CC2)n3C)c(=O)c1
InChIInChI=1S/C53H59ClFN11O5/c1-31-24-36(25-39(55)49(31)34-13-19-63(20-14-34)32(2)44-28-38-43(10-16-57-51(38)61(44)4)65-21-15-37(56-3)27-48(65)68)53(70)64-22-23-66-45(30-64)50(54)42(60-66)29-62-17-11-33(12-18-62)35-6-7-40(46(26-35)71-5)58-41-8-9-47(67)59-52(41)69/h6-7,10,13,15-16,21,24-28,32-33,41,56,58H,8-9,11-12,14,17-20,22-23,29-30H2,1-5H3,(H,59,67,69)/t32-,41?/m0/s1
InChIKeyFOMOLRVABQRPPN-IROIYFLTSA-N
MW984.58 g/mol
LogP7.17
Rot. Bonds12

About 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione

3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione (PubChem CID 177301015) has the molecular formula C53H59ClFN11O5 and a molecular weight of 984.58 g/mol. Its IUPAC name is 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione
PubChem CID177301015
Molecular FormulaC53H59ClFN11O5
Molecular Weight984.58 g/mol
Exact Mass983.44
IUPAC Name3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione
SMILESCNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCn6nc(CN7CCC(c8ccc(NC9CCC(=O)NC9=O)c(OC)c8)CC7)c(Cl)c6C5)cc4F)CC2)n3C)c(=O)c1
InChIInChI=1S/C53H59ClFN11O5/c1-31-24-36(25-39(55)49(31)34-13-19-63(20-14-34)32(2)44-28-38-43(10-16-57-51(38)61(44)4)65-21-15-37(56-3)27-48(65)68)53(70)64-22-23-66-45(30-64)50(54)42(60-66)29-62-17-11-33(12-18-62)35-6-7-40(46(26-35)71-5)58-41-8-9-47(67)59-52(41)69/h6-7,10,13,15-16,21,24-28,32-33,41,56,58H,8-9,11-12,14,17-20,22-23,29-30H2,1-5H3,(H,59,67,69)/t32-,41?/m0/s1
InChIKeyFOMOLRVABQRPPN-IROIYFLTSA-N
XLogP7.17
TPSA163.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.58
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione (CID 177301015) is 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCn6nc(CN7CCC(c8ccc(NC9CCC(=O)NC9=O)c(OC)c8)CC7)c(Cl)c6C5)cc4F)CC2)n3C)c(=O)c1.
What is the InChIKey of 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione?
The InChIKey is FOMOLRVABQRPPN-IROIYFLTSA-N. The full InChI is InChI=1S/C53H59ClFN11O5/c1-31-24-36(25-39(55)49(31)34-13-19-63(20-14-34)32(2)44-28-38-43(10-16-57-51(38)61(44)4)65-21-15-37(56-3)27-48(65)68)53(70)64-22-23-66-45(30-64)50(54)42(60-66)29-62-17-11-33(12-18-62)35-6-7-40(46(26-35)71-5)58-41-8-9-47(67)59-52(41)69/h6-7,10,13,15-16,21,24-28,32-33,41,56,58H,8-9,11-12,14,17-20,22-23,29-30H2,1-5H3,(H,59,67,69)/t32-,41?/m0/s1.
What are the key properties of 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione?
3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione has a molecular weight of 984.58 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[3-chloro-5-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[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]-2-methoxyanilino]piperidine-2,6-dione is sourced from PubChem (CID 177301015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).