N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide

C25H24ClF2N5O4 — CID 167473260

About N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide

N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 167473260) has the molecular formula C25H24ClF2N5O4 and a molecular weight of 531.95 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide
• PubChem CID: 167473260
• Molecular Formula: C25H24ClF2N5O4
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.15
• IUPAC Name: N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl)c1cc2c(F)cccc2[nH]1
• InChI: InChI=1S/C25H24ClF2N5O4/c26-21(28)25(37)33(13-15-9-10-29-22(15)34)32-24(36)19(11-14-5-2-1-3-6-14)31-23(35)20-12-16-17(27)7-4-8-18(16)30-20/h1-8,12,15,19,21,30H,9-11,13H2,(H,29,34)(H,31,35)(H,32,36)/t15-,19+,21+/m1/s1
• InChIKey: DPMDVHNHDISGBZ-JJXUHFIVSA-N
• XLogP: 2.18
• TPSA: 123.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide (CID 167473260) is N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl)c1cc2c(F)cccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

The InChIKey is DPMDVHNHDISGBZ-JJXUHFIVSA-N. The full InChI is InChI=1S/C25H24ClF2N5O4/c26-21(28)25(37)33(13-15-9-10-29-22(15)34)32-24(36)19(11-14-5-2-1-3-6-14)31-23(35)20-12-16-17(27)7-4-8-18(16)30-20/h1-8,12,15,19,21,30H,9-11,13H2,(H,29,34)(H,31,35)(H,32,36)/t15-,19+,21+/m1/s1.

What are the key properties of N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide?

N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide has a molecular weight of 531.95 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 167473260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).