1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid

C45H50FN11O4 — CID 162725427

IUPAC1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C45H50FN11O4/c1-2-45(44(60)61)15-19-55(20-16-45)39-11-3-29(23-48-39)41-42-30(22-47)24-50-57(42)27-38(52-41)31-25-49-56(26-31)34-7-5-33(6-8-34)54-17-13-28(14-18-54)35-9-4-32(21-36(35)46)51-37-10-12-40(58)53-43(37)59/h3-4,9,11,21,23-28,33-34,37,51H,2,5-8,10,12-20H2,1H3,(H,60,61)(H,53,58,59)/t33?,34?,37-/m0/s1
InChIKeyDAGYEVZWBTYHPF-VGIRDQTJSA-N
MW827.97 g/mol
LogP6.33
Rot. Bonds10

About 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid

1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 162725427) has the molecular formula C45H50FN11O4 and a molecular weight of 827.97 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID162725427
Molecular FormulaC45H50FN11O4
Molecular Weight827.97 g/mol
Exact Mass827.40
IUPAC Name1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C45H50FN11O4/c1-2-45(44(60)61)15-19-55(20-16-45)39-11-3-29(23-48-39)41-42-30(22-47)24-50-57(42)27-38(52-41)31-25-49-56(26-31)34-7-5-33(6-8-34)54-17-13-28(14-18-54)35-9-4-32(21-36(35)46)51-37-10-12-40(58)53-43(37)59/h3-4,9,11,21,23-28,33-34,37,51H,2,5-8,10,12-20H2,1H3,(H,60,61)(H,53,58,59)/t33?,34?,37-/m0/s1
InChIKeyDAGYEVZWBTYHPF-VGIRDQTJSA-N
XLogP6.33
TPSA186.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.97
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid (CID 162725427) is 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(N6CCC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1.
What is the InChIKey of 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is DAGYEVZWBTYHPF-VGIRDQTJSA-N. The full InChI is InChI=1S/C45H50FN11O4/c1-2-45(44(60)61)15-19-55(20-16-45)39-11-3-29(23-48-39)41-42-30(22-47)24-50-57(42)27-38(52-41)31-25-49-56(26-31)34-7-5-33(6-8-34)54-17-13-28(14-18-54)35-9-4-32(21-36(35)46)51-37-10-12-40(58)53-43(37)59/h3-4,9,11,21,23-28,33-34,37,51H,2,5-8,10,12-20H2,1H3,(H,60,61)(H,53,58,59)/t33?,34?,37-/m0/s1.
What are the key properties of 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid?
1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 827.97 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-cyano-6-[1-[4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 162725427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).