Plasma kallikrein-IN-1

C₂₃H₂₅F₂N₇O — CID 156825884

About Plasma kallikrein-IN-1

Plasma kallikrein-IN-1 (PubChem CID 156825884) has the molecular formula C₂₃H₂₅F₂N₇O and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: Plasma kallikrein-IN-1
• PubChem CID: 156825884
• Molecular Formula: C₂₃H₂₅F₂N₇O
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.21
• IUPAC Name: 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]imidazole-4-carboxamide
• SMILES: Cc1[nH]nc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2C(F)F)cn1
• InChI: InChI=1S/C23H25F2N7O/c1-13-15-3-4-16(20(15)30-29-13)27-22(33)17-9-31(12-26-17)8-14-2-5-18(28-19(14)21(24)25)32-10-23(11-32)6-7-23/h2,5,9,12,16,21H,3-4,6-8,10-11H2,1H3,(H,27,33)(H,29,30)/t16-/m1/s1
• InChIKey: QDGIPUFIRKQGAV-MRXNPFEDSA-N
• XLogP: 3.31
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Plasma kallikrein-IN-1?

The IUPAC name of Plasma kallikrein-IN-1 (CID 156825884) is 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-6-yl]imidazole-4-carboxamide.

What is the SMILES notation for Plasma kallikrein-IN-1?

The canonical SMILES for Plasma kallikrein-IN-1 is Cc1[nH]nc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2C(F)F)cn1.

What is the InChIKey of Plasma kallikrein-IN-1?

The InChIKey is QDGIPUFIRKQGAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-13-15-3-4-16(20(15)30-29-13)27-22(33)17-9-31(12-26-17)8-14-2-5-18(28-19(14)21(24)25)32-10-23(11-32)6-7-23/h2,5,9,12,16,21H,3-4,6-8,10-11H2,1H3,(H,27,33)(H,29,30)/t16-/m1/s1.

What are the key properties of Plasma kallikrein-IN-1?

Plasma kallikrein-IN-1 has a molecular weight of 453.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Plasma kallikrein-IN-1 is sourced from PubChem (CID 156825884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156825884 — identifiers, structure, computed properties (public domain)

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