4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

C68H61F3N10O4S3 — CID 134443585

IUPAC4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESCOc1c(F)cccc1-c1cn(-c2cc(F)c(OC)c(-c3cn(-c4ccc(-c5c[nH]c6ncc(-c7cnc(N8CCOCC8)s7)cc56)c(OC)c4F)c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12
InChIInChI=1S/C68H61F3N10O4S3/c1-82-62-46(10-9-11-55(62)69)53-38-80(66-50(53)27-40(32-74-66)58-16-13-45(87-58)37-78-20-7-8-21-78)43-29-48(63(83-2)56(70)30-43)54-39-81(67-51(54)28-41(33-75-67)59-17-12-44(86-59)36-77-18-5-4-6-19-77)57-15-14-47(64(84-3)61(57)71)52-34-73-65-49(52)26-42(31-72-65)60-35-76-68(88-60)79-22-24-85-25-23-79/h9-17,26-35,38-39H,4-8,18-25,36-37H2,1-3H3,(H,72,73)
InChIKeyUFVKTBWZPCCJME-UHFFFAOYSA-N
MW1235.50 g/mol
LogP15.68
Rot. Bonds16

About 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 134443585) has the molecular formula C68H61F3N10O4S3 and a molecular weight of 1235.50 g/mol. Its IUPAC name is 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
PubChem CID134443585
Molecular FormulaC68H61F3N10O4S3
Molecular Weight1235.50 g/mol
Exact Mass1234.40
IUPAC Name4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESCOc1c(F)cccc1-c1cn(-c2cc(F)c(OC)c(-c3cn(-c4ccc(-c5c[nH]c6ncc(-c7cnc(N8CCOCC8)s7)cc56)c(OC)c4F)c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12
InChIInChI=1S/C68H61F3N10O4S3/c1-82-62-46(10-9-11-55(62)69)53-38-80(66-50(53)27-40(32-74-66)58-16-13-45(87-58)37-78-20-7-8-21-78)43-29-48(63(83-2)56(70)30-43)54-39-81(67-51(54)28-41(33-75-67)59-17-12-44(86-59)36-77-18-5-4-6-19-77)57-15-14-47(64(84-3)61(57)71)52-34-73-65-49(52)26-42(31-72-65)60-35-76-68(88-60)79-22-24-85-25-23-79/h9-17,26-35,38-39H,4-8,18-25,36-37H2,1-3H3,(H,72,73)
InChIKeyUFVKTBWZPCCJME-UHFFFAOYSA-N
XLogP15.68
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.50
LogP ≤ 515.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-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-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The IUPAC name of 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 134443585) is 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is COc1c(F)cccc1-c1cn(-c2cc(F)c(OC)c(-c3cn(-c4ccc(-c5c[nH]c6ncc(-c7cnc(N8CCOCC8)s7)cc56)c(OC)c4F)c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12.
What is the InChIKey of 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The InChIKey is UFVKTBWZPCCJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61F3N10O4S3/c1-82-62-46(10-9-11-55(62)69)53-38-80(66-50(53)27-40(32-74-66)58-16-13-45(87-58)37-78-20-7-8-21-78)43-29-48(63(83-2)56(70)30-43)54-39-81(67-51(54)28-41(33-75-67)59-17-12-44(86-59)36-77-18-5-4-6-19-77)57-15-14-47(64(84-3)61(57)71)52-34-73-65-49(52)26-42(31-72-65)60-35-76-68(88-60)79-22-24-85-25-23-79/h9-17,26-35,38-39H,4-8,18-25,36-37H2,1-3H3,(H,72,73).
What are the key properties of 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 1235.50 g/mol, XLogP of 15.68, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[3-fluoro-4-[3-[3-fluoro-5-[3-(3-fluoro-2-methoxyphenyl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 134443585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).