ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate

C32H32FN5O3 — CID 160539176

IUPACethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc3c(-c4ccc(CCC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ncnc3[nH]2)cn1
InChIInChI=1S/C32H32FN5O3/c1-5-41-29(40)18-38-17-23(16-36-38)27-15-25-30(34-19-35-31(25)37-27)22-7-6-20(26(33)14-22)10-13-28(39)21-8-11-24(12-9-21)32(2,3)4/h6-9,11-12,14-17,19H,5,10,13,18H2,1-4H3,(H,34,35,37)
InChIKeyQWNZYZLMDWRWEX-UHFFFAOYSA-N
MW553.64 g/mol
LogP6.30
Rot. Bonds9

About ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate

ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate (PubChem CID 160539176) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate
PubChem CID160539176
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Nameethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc3c(-c4ccc(CCC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ncnc3[nH]2)cn1
InChIInChI=1S/C32H32FN5O3/c1-5-41-29(40)18-38-17-23(16-36-38)27-15-25-30(34-19-35-31(25)37-27)22-7-6-20(26(33)14-22)10-13-28(39)21-8-11-24(12-9-21)32(2,3)4/h6-9,11-12,14-17,19H,5,10,13,18H2,1-4H3,(H,34,35,37)
InChIKeyQWNZYZLMDWRWEX-UHFFFAOYSA-N
XLogP6.30
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate (CID 160539176) is ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cc3c(-c4ccc(CCC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)ncnc3[nH]2)cn1.
What is the InChIKey of ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate?
The InChIKey is QWNZYZLMDWRWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-5-41-29(40)18-38-17-23(16-36-38)27-15-25-30(34-19-35-31(25)37-27)22-7-6-20(26(33)14-22)10-13-28(39)21-8-11-24(12-9-21)32(2,3)4/h6-9,11-12,14-17,19H,5,10,13,18H2,1-4H3,(H,34,35,37).
What are the key properties of ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate has a molecular weight of 553.64 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-[3-(4-tert-butylphenyl)-3-oxopropyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 160539176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).