N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide

C19H21BrF2N4O3 — CID 137354089

About N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide

N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide (PubChem CID 137354089) has the molecular formula C19H21BrF2N4O3 and a molecular weight of 471.30 g/mol. Its IUPAC name is N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide
• PubChem CID: 137354089
• Molecular Formula: C19H21BrF2N4O3
• Molecular Weight: 471.30 g/mol
• Exact Mass: 470.08
• IUPAC Name: N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)Nc2ccc3c(c2C=O)CC[C@H](N)C3)c(Br)c1OCC(F)F
• InChI: InChI=1S/C19H21BrF2N4O3/c1-2-26-19(29-9-15(21)22)16(20)17(25-26)18(28)24-14-6-3-10-7-11(23)4-5-12(10)13(14)8-27/h3,6,8,11,15H,2,4-5,7,9,23H2,1H3,(H,24,28)/t11-/m0/s1
• InChIKey: HQOMEOQCXJIPBX-NSHDSACASA-N
• XLogP: 3.19
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.30
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide (CID 137354089) is N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)Nc2ccc3c(c2C=O)CC[C@H](N)C3)c(Br)c1OCC(F)F.

What is the InChIKey of N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?

The InChIKey is HQOMEOQCXJIPBX-NSHDSACASA-N. The full InChI is InChI=1S/C19H21BrF2N4O3/c1-2-26-19(29-9-15(21)22)16(20)17(25-26)18(28)24-14-6-3-10-7-11(23)4-5-12(10)13(14)8-27/h3,6,8,11,15H,2,4-5,7,9,23H2,1H3,(H,24,28)/t11-/m0/s1.

What are the key properties of N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide?

N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide has a molecular weight of 471.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-amino-1-formyl-5,6,7,8-tetrahydronaphthalen-2-yl]-4-bromo-5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 137354089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).