5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole

C30H32F2N4 — CID 168994307

About 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole

5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole (PubChem CID 168994307) has the molecular formula C30H32F2N4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole
• PubChem CID: 168994307
• Molecular Formula: C30H32F2N4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.26
• IUPAC Name: 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole
• SMILES: Cc1cc(C2CC2)c(CN2CCC3(C[C@H]2c2ccc(-c4ccn[nH]4)cc2)CC(F)(F)C3)c2cc[nH]c12
• InChI: InChI=1S/C30H32F2N4/c1-19-14-24(20-2-3-20)25(23-8-11-33-28(19)23)16-36-13-10-29(17-30(31,32)18-29)15-27(36)22-6-4-21(5-7-22)26-9-12-34-35-26/h4-9,11-12,14,20,27,33H,2-3,10,13,15-18H2,1H3,(H,34,35)/t27-/m0/s1
• InChIKey: YUNLAAYEOVACJX-MHZLTWQESA-N
• XLogP: 7.50
• TPSA: 47.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole?

The IUPAC name of 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole (CID 168994307) is 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole.

What is the SMILES notation for 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole?

The canonical SMILES for 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole is Cc1cc(C2CC2)c(CN2CCC3(C[C@H]2c2ccc(-c4ccn[nH]4)cc2)CC(F)(F)C3)c2cc[nH]c12.

What is the InChIKey of 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole?

The InChIKey is YUNLAAYEOVACJX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32F2N4/c1-19-14-24(20-2-3-20)25(23-8-11-33-28(19)23)16-36-13-10-29(17-30(31,32)18-29)15-27(36)22-6-4-21(5-7-22)26-9-12-34-35-26/h4-9,11-12,14,20,27,33H,2-3,10,13,15-18H2,1H3,(H,34,35)/t27-/m0/s1.

What are the key properties of 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole?

5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole has a molecular weight of 486.61 g/mol, XLogP of 7.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-[4-(1H-pyrazol-5-yl)phenyl]-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole is sourced from PubChem (CID 168994307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).