7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C44H54FN11O3 — CID 167599229

IUPAC7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESC=C1CCC(N2Cc3cc(N4CCN(CCN5CCN(c6ccc(Cc7ncc8cc(C(=O)N(C)C)n(C9CCCC9)c8n7)nc6)CC5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H54FN11O3/c1-29-8-11-37(42(57)48-29)55-28-31-23-38(36(45)25-35(31)43(55)58)54-20-16-52(17-21-54)13-12-51-14-18-53(19-15-51)34-10-9-32(46-27-34)24-40-47-26-30-22-39(44(59)50(2)3)56(41(30)49-40)33-6-4-5-7-33/h9-10,22-23,25-27,33,37H,1,4-8,11-21,24,28H2,2-3H3,(H,48,57)
InChIKeyJMPRATDLVCJJFD-UHFFFAOYSA-N
MW803.99 g/mol
LogP4.07
Rot. Bonds10

About 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 167599229) has the molecular formula C44H54FN11O3 and a molecular weight of 803.99 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID167599229
Molecular FormulaC44H54FN11O3
Molecular Weight803.99 g/mol
Exact Mass803.44
IUPAC Name7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESC=C1CCC(N2Cc3cc(N4CCN(CCN5CCN(c6ccc(Cc7ncc8cc(C(=O)N(C)C)n(C9CCCC9)c8n7)nc6)CC5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H54FN11O3/c1-29-8-11-37(42(57)48-29)55-28-31-23-38(36(45)25-35(31)43(55)58)54-20-16-52(17-21-54)13-12-51-14-18-53(19-15-51)34-10-9-32(46-27-34)24-40-47-26-30-22-39(44(59)50(2)3)56(41(30)49-40)33-6-4-5-7-33/h9-10,22-23,25-27,33,37H,1,4-8,11-21,24,28H2,2-3H3,(H,48,57)
InChIKeyJMPRATDLVCJJFD-UHFFFAOYSA-N
XLogP4.07
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.99
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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CID 146411074

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 167599229) is 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is C=C1CCC(N2Cc3cc(N4CCN(CCN5CCN(c6ccc(Cc7ncc8cc(C(=O)N(C)C)n(C9CCCC9)c8n7)nc6)CC5)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JMPRATDLVCJJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54FN11O3/c1-29-8-11-37(42(57)48-29)55-28-31-23-38(36(45)25-35(31)43(55)58)54-20-16-52(17-21-54)13-12-51-14-18-53(19-15-51)34-10-9-32(46-27-34)24-40-47-26-30-22-39(44(59)50(2)3)56(41(30)49-40)33-6-4-5-7-33/h9-10,22-23,25-27,33,37H,1,4-8,11-21,24,28H2,2-3H3,(H,48,57).
What are the key properties of 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 803.99 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-[4-[2-[4-[6-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 167599229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).