7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine

C48H50F4N12O4 — CID 146304385

IUPAC7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(CCCOc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cnn(C%10CCNCC%10)c9)nc78)c6F)CC5)c4)nc23)c1F
InChIInChI=1S/C48H50F4N12O4/c1-65-37-17-38(66-2)42(50)33(41(37)49)15-27-19-54-47-45(27)61-36(24-57-47)30-22-59-64(26-30)32-7-12-62(13-8-32)11-4-14-68-40-18-39(67-3)43(51)34(44(40)52)16-28-20-55-48-46(28)60-35(23-56-48)29-21-58-63(25-29)31-5-9-53-10-6-31/h17-26,31-32,53H,4-16H2,1-3H3,(H,54,57)(H,55,56)
InChIKeyBWLGFOLBSDXJPB-UHFFFAOYSA-N
MW935.00 g/mol
LogP7.75
Rot. Bonds16

About 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine

7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 146304385) has the molecular formula C48H50F4N12O4 and a molecular weight of 935.00 g/mol. Its IUPAC name is 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID146304385
Molecular FormulaC48H50F4N12O4
Molecular Weight935.00 g/mol
Exact Mass934.40
IUPAC Name7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(CCCOc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cnn(C%10CCNCC%10)c9)nc78)c6F)CC5)c4)nc23)c1F
InChIInChI=1S/C48H50F4N12O4/c1-65-37-17-38(66-2)42(50)33(41(37)49)15-27-19-54-47-45(27)61-36(24-57-47)30-22-59-64(26-30)32-7-12-62(13-8-32)11-4-14-68-40-18-39(67-3)43(51)34(44(40)52)16-28-20-55-48-46(28)60-35(23-56-48)29-21-58-63(25-29)31-5-9-53-10-6-31/h17-26,31-32,53H,4-16H2,1-3H3,(H,54,57)(H,55,56)
InChIKeyBWLGFOLBSDXJPB-UHFFFAOYSA-N
XLogP7.75
TPSA170.97 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.00
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine (CID 146304385) is 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(CCCOc6cc(OC)c(F)c(Cc7c[nH]c8ncc(-c9cnn(C%10CCNCC%10)c9)nc78)c6F)CC5)c4)nc23)c1F.
What is the InChIKey of 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is BWLGFOLBSDXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F4N12O4/c1-65-37-17-38(66-2)42(50)33(41(37)49)15-27-19-54-47-45(27)61-36(24-57-47)30-22-59-64(26-30)32-7-12-62(13-8-32)11-4-14-68-40-18-39(67-3)43(51)34(44(40)52)16-28-20-55-48-46(28)60-35(23-56-48)29-21-58-63(25-29)31-5-9-53-10-6-31/h17-26,31-32,53H,4-16H2,1-3H3,(H,54,57)(H,55,56).
What are the key properties of 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine?
7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 935.00 g/mol, XLogP of 7.75, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 146304385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).