(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide

C32H32F2N8O3 — CID 130198803

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESC=N/C=C(\C=N\C)Nc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1F
InChIInChI=1S/C32H32F2N8O3/c1-19-11-30(42(39-19)28-8-6-5-7-26(28)34)38-32(45)29-12-21(33)16-41(29)31(44)18-40-17-25(20(2)43)24-13-22(9-10-27(24)40)37-23(14-35-3)15-36-4/h5-11,13-15,17,21,29,37H,3,12,16,18H2,1-2,4H3,(H,38,45)/b23-14+,36-15+/t21-,29+/m1/s1
InChIKeyPYXAUKRZXKVSRL-ABSNZNKSSA-N
MW614.66 g/mol
LogP4.71
Rot. Bonds10

About (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 130198803) has the molecular formula C32H32F2N8O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID130198803
Molecular FormulaC32H32F2N8O3
Molecular Weight614.66 g/mol
Exact Mass614.26
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESC=N/C=C(\C=N\C)Nc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1F
InChIInChI=1S/C32H32F2N8O3/c1-19-11-30(42(39-19)28-8-6-5-7-26(28)34)38-32(45)29-12-21(33)16-41(29)31(44)18-40-17-25(20(2)43)24-13-22(9-10-27(24)40)37-23(14-35-3)15-36-4/h5-11,13-15,17,21,29,37H,3,12,16,18H2,1-2,4H3,(H,38,45)/b23-14+,36-15+/t21-,29+/m1/s1
InChIKeyPYXAUKRZXKVSRL-ABSNZNKSSA-N
XLogP4.71
TPSA125.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide (CID 130198803) is (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide is C=N/C=C(\C=N\C)Nc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1F.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is PYXAUKRZXKVSRL-ABSNZNKSSA-N. The full InChI is InChI=1S/C32H32F2N8O3/c1-19-11-30(42(39-19)28-8-6-5-7-26(28)34)38-32(45)29-12-21(33)16-41(29)31(44)18-40-17-25(20(2)43)24-13-22(9-10-27(24)40)37-23(14-35-3)15-36-4/h5-11,13-15,17,21,29,37H,3,12,16,18H2,1-2,4H3,(H,38,45)/b23-14+,36-15+/t21-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 614.66 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]amino]indol-1-yl]acetyl]-4-fluoro-N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130198803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).