[1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone

C45H36ClF3N8O4S — CID 134443583

IUPAC[1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone
SMILESCOc1c(F)cc(-n2cc(C(=O)c3c(F)cccc3F)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1-c1c[nH]c2ncc(Nc3ccc(N4CCOCC4)c(Cl)c3)cc12
InChIInChI=1S/C45H36ClF3N8O4S/c1-59-42-29(32-22-51-43-30(32)16-27(21-50-43)54-26-5-6-38(34(46)17-26)55-7-11-60-12-8-55)18-28(19-37(42)49)57-24-33(41(58)40-35(47)3-2-4-36(40)48)31-15-25(20-52-44(31)57)39-23-53-45(62-39)56-9-13-61-14-10-56/h2-6,15-24,54H,7-14H2,1H3,(H,50,51)
InChIKeyXWFUVFUJQLEAGA-UHFFFAOYSA-N
MW877.35 g/mol
LogP9.42
Rot. Bonds10

About [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone

[1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone (PubChem CID 134443583) has the molecular formula C45H36ClF3N8O4S and a molecular weight of 877.35 g/mol. Its IUPAC name is [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone
PubChem CID134443583
Molecular FormulaC45H36ClF3N8O4S
Molecular Weight877.35 g/mol
Exact Mass876.22
IUPAC Name[1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone
SMILESCOc1c(F)cc(-n2cc(C(=O)c3c(F)cccc3F)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1-c1c[nH]c2ncc(Nc3ccc(N4CCOCC4)c(Cl)c3)cc12
InChIInChI=1S/C45H36ClF3N8O4S/c1-59-42-29(32-22-51-43-30(32)16-27(21-50-43)54-26-5-6-38(34(46)17-26)55-7-11-60-12-8-55)18-28(19-37(42)49)57-24-33(41(58)40-35(47)3-2-4-36(40)48)31-15-25(20-52-44(31)57)39-23-53-45(62-39)56-9-13-61-14-10-56/h2-6,15-24,54H,7-14H2,1H3,(H,50,51)
InChIKeyXWFUVFUJQLEAGA-UHFFFAOYSA-N
XLogP9.42
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.35
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone (CID 134443583) is [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone is COc1c(F)cc(-n2cc(C(=O)c3c(F)cccc3F)c3cc(-c4cnc(N5CCOCC5)s4)cnc32)cc1-c1c[nH]c2ncc(Nc3ccc(N4CCOCC4)c(Cl)c3)cc12.
What is the InChIKey of [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is XWFUVFUJQLEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36ClF3N8O4S/c1-59-42-29(32-22-51-43-30(32)16-27(21-50-43)54-26-5-6-38(34(46)17-26)55-7-11-60-12-8-55)18-28(19-37(42)49)57-24-33(41(58)40-35(47)3-2-4-36(40)48)31-15-25(20-52-44(31)57)39-23-53-45(62-39)56-9-13-61-14-10-56/h2-6,15-24,54H,7-14H2,1H3,(H,50,51).
What are the key properties of [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone?
[1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 877.35 g/mol, XLogP of 9.42, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[5-(3-chloro-4-morpholin-4-ylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-4-methoxyphenyl]-5-(2-morpholin-4-yl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 134443583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).