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

C39H40F3N9O2 — CID 148604495

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

N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide (PubChem CID 148604495) has the molecular formula C39H40F3N9O2 and a molecular weight of 723.80 g/mol. Its IUPAC name is N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide
• PubChem CID: 148604495
• Molecular Formula: C39H40F3N9O2
• Molecular Weight: 723.80 g/mol
• Exact Mass: 723.33
• IUPAC Name: N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide
• SMILES: C/N=C/N=C(\N)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc6[nH]nc(-c7ccnc(C8(C(F)(F)F)CC8)c7)c6c5)C4=O)C3)CC2)cc1
• InChI: InChI=1S/C39H40F3N9O2/c1-44-24-46-35(43)27-4-2-25(3-5-27)26-9-16-50(17-10-26)33(52)22-49-18-13-37(23-49)14-19-51(36(37)53)29-6-7-31-30(21-29)34(48-47-31)28-8-15-45-32(20-28)38(11-12-38)39(40,41)42/h2-9,15,20-21,24H,10-14,16-19,22-23H2,1H3,(H,47,48)(H2,43,44,46)/t37-/m0/s1
• InChIKey: NDDGONXUTLRAFW-QNGWXLTQSA-N
• XLogP: 5.33
• TPSA: 136.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.80
LogP ≤ 5	5.33
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 N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide?

The IUPAC name of N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide (CID 148604495) is N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide.

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

The canonical SMILES for N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide is C/N=C/N=C(\N)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc6[nH]nc(-c7ccnc(C8(C(F)(F)F)CC8)c7)c6c5)C4=O)C3)CC2)cc1.

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

The InChIKey is NDDGONXUTLRAFW-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H40F3N9O2/c1-44-24-46-35(43)27-4-2-25(3-5-27)26-9-16-50(17-10-26)33(52)22-49-18-13-37(23-49)14-19-51(36(37)53)29-6-7-31-30(21-29)34(48-47-31)28-8-15-45-32(20-28)38(11-12-38)39(40,41)42/h2-9,15,20-21,24H,10-14,16-19,22-23H2,1H3,(H,47,48)(H2,43,44,46)/t37-/m0/s1.

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

N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide has a molecular weight of 723.80 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(methyliminomethyl)-4-[1-[2-[(5S)-1-oxo-2-[3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 148604495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).