1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide

C43H51FN12O4 — CID 162725422

IUPAC1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
SMILESCCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(CC6(O)CCN(c7ccc([N+](=O)[O-])cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C43H51FN12O4/c1-4-42(41(57)49-29(2)3)11-17-53(18-12-42)38-8-5-30(23-46-38)39-40-31(22-45)24-48-55(40)27-36(50-39)32-25-47-54(26-32)33-9-15-51(16-10-33)28-43(58)13-19-52(20-14-43)37-7-6-34(56(59)60)21-35(37)44/h5-8,21,23-27,29,33,58H,4,9-20,28H2,1-3H3,(H,49,57)
InChIKeyICVPJZMZRIATEY-UHFFFAOYSA-N
MW818.96 g/mol
LogP5.76
Rot. Bonds11

About 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide

1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 162725422) has the molecular formula C43H51FN12O4 and a molecular weight of 818.96 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID162725422
Molecular FormulaC43H51FN12O4
Molecular Weight818.96 g/mol
Exact Mass818.41
IUPAC Name1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
SMILESCCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(CC6(O)CCN(c7ccc([N+](=O)[O-])cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
InChIInChI=1S/C43H51FN12O4/c1-4-42(41(57)49-29(2)3)11-17-53(18-12-42)38-8-5-30(23-46-38)39-40-31(22-45)24-48-55(40)27-36(50-39)32-25-47-54(26-32)33-9-15-51(16-10-33)28-43(58)13-19-52(20-14-43)37-7-6-34(56(59)60)21-35(37)44/h5-8,21,23-27,29,33,58H,4,9-20,28H2,1-3H3,(H,49,57)
InChIKeyICVPJZMZRIATEY-UHFFFAOYSA-N
XLogP5.76
TPSA186.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.96
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide (CID 162725422) is 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide is CCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(CC6(O)CCN(c7ccc([N+](=O)[O-])cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1.
What is the InChIKey of 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is ICVPJZMZRIATEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51FN12O4/c1-4-42(41(57)49-29(2)3)11-17-53(18-12-42)38-8-5-30(23-46-38)39-40-31(22-45)24-48-55(40)27-36(50-39)32-25-47-54(26-32)33-9-15-51(16-10-33)28-43(58)13-19-52(20-14-43)37-7-6-34(56(59)60)21-35(37)44/h5-8,21,23-27,29,33,58H,4,9-20,28H2,1-3H3,(H,49,57).
What are the key properties of 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?
1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 818.96 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-cyano-6-[1-[1-[[1-(2-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 162725422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).