2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate

C42H45F5N8O3 — CID 139534454

IUPAC2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCc1c(NC(=O)c2ccc(C(C)(C)OC(=O)C(F)(F)F)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CCN5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C42H45F5N8O3/c1-26-32(21-30(43)22-35(26)52-39(56)31-9-8-29(20-34(31)44)41(2,3)58-40(57)42(45,46)47)37-33-23-36(51-38(33)50-25-49-37)28-6-4-27(5-7-28)24-55-18-16-54(17-19-55)15-14-53-12-10-48-11-13-53/h4-9,20-23,25,48H,10-19,24H2,1-3H3,(H,52,56)(H,49,50,51)
InChIKeyBZNMJHHCYMBWTF-UHFFFAOYSA-N
MW804.87 g/mol
LogP6.49
Rot. Bonds11

About 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate

2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 139534454) has the molecular formula C42H45F5N8O3 and a molecular weight of 804.87 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
PubChem CID139534454
Molecular FormulaC42H45F5N8O3
Molecular Weight804.87 g/mol
Exact Mass804.35
IUPAC Name2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCc1c(NC(=O)c2ccc(C(C)(C)OC(=O)C(F)(F)F)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CCN5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C42H45F5N8O3/c1-26-32(21-30(43)22-35(26)52-39(56)31-9-8-29(20-34(31)44)41(2,3)58-40(57)42(45,46)47)37-33-23-36(51-38(33)50-25-49-37)28-6-4-27(5-7-28)24-55-18-16-54(17-19-55)15-14-53-12-10-48-11-13-53/h4-9,20-23,25,48H,10-19,24H2,1-3H3,(H,52,56)(H,49,50,51)
InChIKeyBZNMJHHCYMBWTF-UHFFFAOYSA-N
XLogP6.49
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.87
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate (CID 139534454) is 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate is Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)C(F)(F)F)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CCN5CCNCC5)CC4)cc3)cc12.
What is the InChIKey of 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is BZNMJHHCYMBWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F5N8O3/c1-26-32(21-30(43)22-35(26)52-39(56)31-9-8-29(20-34(31)44)41(2,3)58-40(57)42(45,46)47)37-33-23-36(51-38(33)50-25-49-37)28-6-4-27(5-7-28)24-55-18-16-54(17-19-55)15-14-53-12-10-48-11-13-53/h4-9,20-23,25,48H,10-19,24H2,1-3H3,(H,52,56)(H,49,50,51).
What are the key properties of 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?
2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 804.87 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[[4-(2-piperazin-1-ylethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 139534454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).