N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C30H38N6O3 — CID 177368438

About N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177368438) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 177368438
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CC[C@H]2N1C(=O)NC2CC1C2)C(C1CC1)C1CC1
• InChI: InChI=1S/C30H38N6O3/c1-16(2)36-25(11-12-31-36)28(37)34-27(26(17-3-4-17)18-5-6-18)29(38)32-20-8-9-23-19(13-20)7-10-24(23)35-22-14-21(15-22)33-30(35)39/h8-9,11-13,16-18,21-22,24,26-27H,3-7,10,14-15H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t21?,22?,24-,27+/m1/s1
• InChIKey: SHXUFABYDFAQHF-JJJQFRHFSA-N
• XLogP: 4.18
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177368438) is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CC[C@H]2N1C(=O)NC2CC1C2)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is SHXUFABYDFAQHF-JJJQFRHFSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-16(2)36-25(11-12-31-36)28(37)34-27(26(17-3-4-17)18-5-6-18)29(38)32-20-8-9-23-19(13-20)7-10-24(23)35-22-14-21(15-22)33-30(35)39/h8-9,11-13,16-18,21-22,24,26-27H,3-7,10,14-15H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t21?,22?,24-,27+/m1/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3-oxo-2,4-diazabicyclo[3.1.1]heptan-2-yl)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177368438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).