4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

C43H35F4N9O4S — CID 134443566

IUPAC4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESCOc1c(F)cc(F)cc1-c1cn(-c2cc3c(c(-c4c[nH]c5ncc(-c6cnn(C7CCNCC7)c6)cc45)c2)OC(F)(F)O3)c2ncc(-c3csc(N4CCOCC4)n3)cc12
InChIInChI=1S/C43H35F4N9O4S/c1-57-38-29(12-26(44)13-35(38)45)34-21-55(41-32(34)11-24(17-51-41)36-22-61-42(53-36)54-6-8-58-9-7-54)28-14-30(39-37(15-28)59-43(46,47)60-39)33-19-50-40-31(33)10-23(16-49-40)25-18-52-56(20-25)27-2-4-48-5-3-27/h10-22,27,48H,2-9H2,1H3,(H,49,50)
InChIKeyQJVVSQMVUGIHHD-UHFFFAOYSA-N
MW849.87 g/mol
LogP8.59
Rot. Bonds8

About 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 134443566) has the molecular formula C43H35F4N9O4S and a molecular weight of 849.87 g/mol. Its IUPAC name is 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
PubChem CID134443566
Molecular FormulaC43H35F4N9O4S
Molecular Weight849.87 g/mol
Exact Mass849.25
IUPAC Name4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESCOc1c(F)cc(F)cc1-c1cn(-c2cc3c(c(-c4c[nH]c5ncc(-c6cnn(C7CCNCC7)c6)cc45)c2)OC(F)(F)O3)c2ncc(-c3csc(N4CCOCC4)n3)cc12
InChIInChI=1S/C43H35F4N9O4S/c1-57-38-29(12-26(44)13-35(38)45)34-21-55(41-32(34)11-24(17-51-41)36-22-61-42(53-36)54-6-8-58-9-7-54)28-14-30(39-37(15-28)59-43(46,47)60-39)33-19-50-40-31(33)10-23(16-49-40)25-18-52-56(20-25)27-2-4-48-5-3-27/h10-22,27,48H,2-9H2,1H3,(H,49,50)
InChIKeyQJVVSQMVUGIHHD-UHFFFAOYSA-N
XLogP8.59
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.87
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The IUPAC name of 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 134443566) is 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is COc1c(F)cc(F)cc1-c1cn(-c2cc3c(c(-c4c[nH]c5ncc(-c6cnn(C7CCNCC7)c6)cc45)c2)OC(F)(F)O3)c2ncc(-c3csc(N4CCOCC4)n3)cc12.
What is the InChIKey of 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The InChIKey is QJVVSQMVUGIHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F4N9O4S/c1-57-38-29(12-26(44)13-35(38)45)34-21-55(41-32(34)11-24(17-51-41)36-22-61-42(53-36)54-6-8-58-9-7-54)28-14-30(39-37(15-28)59-43(46,47)60-39)33-19-50-40-31(33)10-23(16-49-40)25-18-52-56(20-25)27-2-4-48-5-3-27/h10-22,27,48H,2-9H2,1H3,(H,49,50).
What are the key properties of 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 849.87 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-[2,2-difluoro-7-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-benzodioxol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 134443566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).