1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide

C48H58FN11O6 — CID 142607733

IUPAC1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C3CCCC3)n2)C[C@H]1F
InChIInChI=1S/C48H58FN11O6/c1-66-40-16-23-58(28-37(40)49)48-50-17-10-41(54-48)53-42-25-39-35(26-51-42)36(27-59(39)31-4-2-3-5-31)44(62)52-30-14-19-56(20-15-30)18-11-29-12-21-57(22-13-29)32-6-7-33-34(24-32)47(65)60(46(33)64)38-8-9-43(61)55-45(38)63/h6-7,10,17,24-27,29-31,37-38,40H,2-5,8-9,11-16,18-23,28H2,1H3,(H,52,62)(H,55,61,63)(H,50,51,53,54)/t37-,38?,40+/m1/s1
InChIKeyFVKIBDNYDQESLE-KWDWYOPISA-N
MW904.06 g/mol
LogP5.15
Rot. Bonds12

About 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide

1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 142607733) has the molecular formula C48H58FN11O6 and a molecular weight of 904.06 g/mol. Its IUPAC name is 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
PubChem CID142607733
Molecular FormulaC48H58FN11O6
Molecular Weight904.06 g/mol
Exact Mass903.46
IUPAC Name1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C3CCCC3)n2)C[C@H]1F
InChIInChI=1S/C48H58FN11O6/c1-66-40-16-23-58(28-37(40)49)48-50-17-10-41(54-48)53-42-25-39-35(26-51-42)36(27-59(39)31-4-2-3-5-31)44(62)52-30-14-19-56(20-15-30)18-11-29-12-21-57(22-13-29)32-6-7-33-34(24-32)47(65)60(46(33)64)38-8-9-43(61)55-45(38)63/h6-7,10,17,24-27,29-31,37-38,40H,2-5,8-9,11-16,18-23,28H2,1H3,(H,52,62)(H,55,61,63)(H,50,51,53,54)/t37-,38?,40+/m1/s1
InChIKeyFVKIBDNYDQESLE-KWDWYOPISA-N
XLogP5.15
TPSA187.23 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.06
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide (CID 142607733) is 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide is CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC3)cn4C3CCCC3)n2)C[C@H]1F.
What is the InChIKey of 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is FVKIBDNYDQESLE-KWDWYOPISA-N. The full InChI is InChI=1S/C48H58FN11O6/c1-66-40-16-23-58(28-37(40)49)48-50-17-10-41(54-48)53-42-25-39-35(26-51-42)36(27-59(39)31-4-2-3-5-31)44(62)52-30-14-19-56(20-15-30)18-11-29-12-21-57(22-13-29)32-6-7-33-34(24-32)47(65)60(46(33)64)38-8-9-43(61)55-45(38)63/h6-7,10,17,24-27,29-31,37-38,40H,2-5,8-9,11-16,18-23,28H2,1H3,(H,52,62)(H,55,61,63)(H,50,51,53,54)/t37-,38?,40+/m1/s1.
What are the key properties of 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide?
1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 904.06 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 142607733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).