1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide

C22H30FN5O4 — CID 68894038

About 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide

1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide (PubChem CID 68894038) has the molecular formula C22H30FN5O4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
• PubChem CID: 68894038
• Molecular Formula: C22H30FN5O4
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.23
• IUPAC Name: 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)NC[C@H](O)CO
• InChI: InChI=1S/C22H30FN5O4/c1-22(2,3)19(21(32)25-12-14(30)13-29)26-20(31)17-15-8-7-9-16(23)18(15)28(27-17)11-6-4-5-10-24/h7-9,14,19,29-30H,4-6,11-13H2,1-3H3,(H,25,32)(H,26,31)/t14-,19+/m0/s1
• InChIKey: MGUNQOFCYRYAPV-IFXJQAMLSA-N
• XLogP: 1.48
• TPSA: 140.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?

The IUPAC name of 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide (CID 68894038) is 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide.

What is the SMILES notation for 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?

The canonical SMILES for 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)NC[C@H](O)CO.

What is the InChIKey of 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?

The InChIKey is MGUNQOFCYRYAPV-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H30FN5O4/c1-22(2,3)19(21(32)25-12-14(30)13-29)26-20(31)17-15-8-7-9-16(23)18(15)28(27-17)11-6-4-5-10-24/h7-9,14,19,29-30H,4-6,11-13H2,1-3H3,(H,25,32)(H,26,31)/t14-,19+/m0/s1.

What are the key properties of 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?

1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 68894038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).