N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide

C30H35F3N6O3 — CID 155115766

About N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide

N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 155115766) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide
• PubChem CID: 155115766
• Molecular Formula: C30H35F3N6O3
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.27
• IUPAC Name: N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide
• SMILES: Cn1cc(CC(=O)Nc2c3c(nn2CCC2CC2)C[C@]2(CCCc4cc(OCCCC(F)(F)F)ccc42)NC3=O)cn1
• InChI: InChI=1S/C30H35F3N6O3/c1-38-18-20(17-34-38)14-25(40)35-27-26-24(37-39(27)12-9-19-5-6-19)16-29(36-28(26)41)10-2-4-21-15-22(7-8-23(21)29)42-13-3-11-30(31,32)33/h7-8,15,17-19H,2-6,9-14,16H2,1H3,(H,35,40)(H,36,41)/t29-/m0/s1
• InChIKey: BSGPQIUWMGGTRE-LJAQVGFWSA-N
• XLogP: 4.84
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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 N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide?

The IUPAC name of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide (CID 155115766) is N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide.

What is the SMILES notation for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide?

The canonical SMILES for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=O)Nc2c3c(nn2CCC2CC2)C[C@]2(CCCc4cc(OCCCC(F)(F)F)ccc42)NC3=O)cn1.

What is the InChIKey of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide?

The InChIKey is BSGPQIUWMGGTRE-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-38-18-20(17-34-38)14-25(40)35-27-26-24(37-39(27)12-9-19-5-6-19)16-29(36-28(26)41)10-2-4-21-15-22(7-8-23(21)29)42-13-3-11-30(31,32)33/h7-8,15,17-19H,2-6,9-14,16H2,1H3,(H,35,40)(H,36,41)/t29-/m0/s1.

What are the key properties of N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide?

N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 584.64 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 155115766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).