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

C42H43F5N6O4 — CID 139534519

IUPAC2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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(OC4CCN(CC5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C42H43F5N6O4/c1-24-32(19-28(43)20-35(24)52-39(54)31-9-6-27(18-34(31)44)41(2,3)57-40(55)42(45,46)47)37-33-21-36(51-38(33)50-23-49-37)26-4-7-29(8-5-26)56-30-12-16-53(17-13-30)22-25-10-14-48-15-11-25/h4-9,18-21,23,25,30,48H,10-17,22H2,1-3H3,(H,52,54)(H,49,50,51)
InChIKeyVGAIDHCXXVAION-UHFFFAOYSA-N
MW790.83 g/mol
LogP8.31
Rot. Bonds10

About 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 139534519) has the molecular formula C42H43F5N6O4 and a molecular weight of 790.83 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
PubChem CID139534519
Molecular FormulaC42H43F5N6O4
Molecular Weight790.83 g/mol
Exact Mass790.33
IUPAC Name2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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(OC4CCN(CC5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C42H43F5N6O4/c1-24-32(19-28(43)20-35(24)52-39(54)31-9-6-27(18-34(31)44)41(2,3)57-40(55)42(45,46)47)37-33-21-36(51-38(33)50-23-49-37)26-4-7-29(8-5-26)56-30-12-16-53(17-13-30)22-25-10-14-48-15-11-25/h4-9,18-21,23,25,30,48H,10-17,22H2,1-3H3,(H,52,54)(H,49,50,51)
InChIKeyVGAIDHCXXVAION-UHFFFAOYSA-N
XLogP8.31
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.83
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate (CID 139534519) is 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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(OC4CCN(CC5CCNCC5)CC4)cc3)cc12.
What is the InChIKey of 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is VGAIDHCXXVAION-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F5N6O4/c1-24-32(19-28(43)20-35(24)52-39(54)31-9-6-27(18-34(31)44)41(2,3)57-40(55)42(45,46)47)37-33-21-36(51-38(33)50-23-49-37)26-4-7-29(8-5-26)56-30-12-16-53(17-13-30)22-25-10-14-48-15-11-25/h4-9,18-21,23,25,30,48H,10-17,22H2,1-3H3,(H,52,54)(H,49,50,51).
What are the key properties of 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-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-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 790.83 g/mol, XLogP of 8.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 139534519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).