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

C44H47F5N6O4 — CID 139534473

IUPAC2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)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(CCCC5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C44H47F5N6O4/c1-26-34(22-30(45)23-37(26)54-41(56)33-11-8-29(21-36(33)46)43(2,3)59-42(57)44(47,48)49)39-35-24-38(53-40(35)52-25-51-39)28-6-9-31(10-7-28)58-32-14-19-55(20-15-32)18-4-5-27-12-16-50-17-13-27/h6-11,21-25,27,32,50H,4-5,12-20H2,1-3H3,(H,54,56)(H,51,52,53)
InChIKeyGLHSCOFUXQCHLJ-UHFFFAOYSA-N
MW818.89 g/mol
LogP9.09
Rot. Bonds12

About 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)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-(3-piperidin-4-ylpropyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 139534473) has the molecular formula C44H47F5N6O4 and a molecular weight of 818.89 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)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-(3-piperidin-4-ylpropyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate
PubChem CID139534473
Molecular FormulaC44H47F5N6O4
Molecular Weight818.89 g/mol
Exact Mass818.36
IUPAC Name2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)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(CCCC5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C44H47F5N6O4/c1-26-34(22-30(45)23-37(26)54-41(56)33-11-8-29(21-36(33)46)43(2,3)59-42(57)44(47,48)49)39-35-24-38(53-40(35)52-25-51-39)28-6-9-31(10-7-28)58-32-14-19-55(20-15-32)18-4-5-27-12-16-50-17-13-27/h6-11,21-25,27,32,50H,4-5,12-20H2,1-3H3,(H,54,56)(H,51,52,53)
InChIKeyGLHSCOFUXQCHLJ-UHFFFAOYSA-N
XLogP9.09
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.89
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)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-(3-piperidin-4-ylpropyl)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-(3-piperidin-4-ylpropyl)piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]propan-2-yl 2,2,2-trifluoroacetate (CID 139534473) is 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)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-(3-piperidin-4-ylpropyl)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-(3-piperidin-4-ylpropyl)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(CCCC5CCNCC5)CC4)cc3)cc12.
What is the InChIKey of 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)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 GLHSCOFUXQCHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F5N6O4/c1-26-34(22-30(45)23-37(26)54-41(56)33-11-8-29(21-36(33)46)43(2,3)59-42(57)44(47,48)49)39-35-24-38(53-40(35)52-25-51-39)28-6-9-31(10-7-28)58-32-14-19-55(20-15-32)18-4-5-27-12-16-50-17-13-27/h6-11,21-25,27,32,50H,4-5,12-20H2,1-3H3,(H,54,56)(H,51,52,53).
What are the key properties of 2-[3-fluoro-4-[[5-fluoro-2-methyl-3-[6-[4-[1-(3-piperidin-4-ylpropyl)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-(3-piperidin-4-ylpropyl)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 818.89 g/mol, XLogP of 9.09, 12 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-(3-piperidin-4-ylpropyl)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 139534473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).