4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide

C21H31BrN6O3 — CID 162396380

About 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide

4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide (PubChem CID 162396380) has the molecular formula C21H31BrN6O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide
• PubChem CID: 162396380
• Molecular Formula: C21H31BrN6O3
• Molecular Weight: 495.42 g/mol
• Exact Mass: 494.16
• IUPAC Name: 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide
• SMILES: CCn1nc(C)c(Br)c1C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C21H31BrN6O3/c1-6-28-17(16(22)12(2)27-28)20(31)26-15(10-21(3,4)5)19(30)25-14(11-23)9-13-7-8-24-18(13)29/h13-15H,6-10H2,1-5H3,(H,24,29)(H,25,30)(H,26,31)/t13-,14-,15-/m0/s1
• InChIKey: PLMXOHHVTRBRNY-KKUMJFAQSA-N
• XLogP: 2.04
• TPSA: 128.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide?

The IUPAC name of 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide (CID 162396380) is 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide.

What is the SMILES notation for 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide?

The canonical SMILES for 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide is CCn1nc(C)c(Br)c1C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide?

The InChIKey is PLMXOHHVTRBRNY-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H31BrN6O3/c1-6-28-17(16(22)12(2)27-28)20(31)26-15(10-21(3,4)5)19(30)25-14(11-23)9-13-7-8-24-18(13)29/h13-15H,6-10H2,1-5H3,(H,24,29)(H,25,30)(H,26,31)/t13-,14-,15-/m0/s1.

What are the key properties of 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide?

4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1-ethyl-3-methylpyrazole-5-carboxamide is sourced from PubChem (CID 162396380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).