4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C36H37F2N9O2 — CID 149425839

About 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 149425839) has the molecular formula C36H37F2N9O2 and a molecular weight of 665.75 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 149425839
• Molecular Formula: C36H37F2N9O2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.30
• IUPAC Name: 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• SMILES: C/N=C/N=C(\N)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc6[nH]nc(-c7ccnc(C(F)F)c7)c6c5)C4=O)C3)CC2)cc1
• InChI: InChI=1S/C36H37F2N9O2/c1-40-22-42-34(39)25-4-2-23(3-5-25)24-9-14-46(15-10-24)31(48)20-45-16-11-36(21-45)12-17-47(35(36)49)27-6-7-29-28(19-27)32(44-43-29)26-8-13-41-30(18-26)33(37)38/h2-9,13,18-19,22,33H,10-12,14-17,20-21H2,1H3,(H,43,44)(H2,39,40,42)/t36-/m0/s1
• InChIKey: YUBUOMQCVPQJQD-BHVANESWSA-N
• XLogP: 4.67
• TPSA: 136.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The IUPAC name of 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 149425839) is 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

What is the SMILES notation for 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The canonical SMILES for 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is C/N=C/N=C(\N)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc6[nH]nc(-c7ccnc(C(F)F)c7)c6c5)C4=O)C3)CC2)cc1.

What is the InChIKey of 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The InChIKey is YUBUOMQCVPQJQD-BHVANESWSA-N. The full InChI is InChI=1S/C36H37F2N9O2/c1-40-22-42-34(39)25-4-2-23(3-5-25)24-9-14-46(15-10-24)31(48)20-45-16-11-36(21-45)12-17-47(35(36)49)27-6-7-29-28(19-27)32(44-43-29)26-8-13-41-30(18-26)33(37)38/h2-9,13,18-19,22,33H,10-12,14-17,20-21H2,1H3,(H,43,44)(H2,39,40,42)/t36-/m0/s1.

What are the key properties of 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 665.75 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(5S)-2-[3-[2-(difluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 149425839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).