benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium

C35H39F2N10O+ — CID 175621087

About benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium

benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (PubChem CID 175621087) has the molecular formula C35H39F2N10O+ and a molecular weight of 653.76 g/mol. Its IUPAC name is benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium.

Molecular Properties

• Compound Name: benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
• PubChem CID: 175621087
• Molecular Formula: C35H39F2N10O+
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.33
• IUPAC Name: benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium
• SMILES: CCCC1C(=[N+](C(=O)NCc2ccccc2)c2ccc(-c3cnn(C)c3)cn2)C1CCCNc1ncc(C#N)c(N2CC(C(F)F)C2)n1
• InChI: InChI=1S/C35H38F2N10O/c1-3-8-28-29(11-7-14-39-34-41-18-25(15-38)33(44-34)46-21-27(22-46)32(36)37)31(28)47(35(48)42-16-23-9-5-4-6-10-23)30-13-12-24(17-40-30)26-19-43-45(2)20-26/h4-6,9-10,12-13,17-20,27-29,32H,3,7-8,11,14,16,21-22H2,1-2H3,(H-,39,41,42,44,48)/p+1
• InChIKey: CAHFJPWBQPJBEA-UHFFFAOYSA-O
• XLogP: 5.78
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?

The IUPAC name of benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium (CID 175621087) is benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium.

What is the SMILES notation for benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?

The canonical SMILES for benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is CCCC1C(=[N+](C(=O)NCc2ccccc2)c2ccc(-c3cnn(C)c3)cn2)C1CCCNc1ncc(C#N)c(N2CC(C(F)F)C2)n1.

What is the InChIKey of benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?

The InChIKey is CAHFJPWBQPJBEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H38F2N10O/c1-3-8-28-29(11-7-14-39-34-41-18-25(15-38)33(44-34)46-21-27(22-46)32(36)37)31(28)47(35(48)42-16-23-9-5-4-6-10-23)30-13-12-24(17-40-30)26-19-43-45(2)20-26/h4-6,9-10,12-13,17-20,27-29,32H,3,7-8,11,14,16,21-22H2,1-2H3,(H-,39,41,42,44,48)/p+1.

What are the key properties of benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium?

benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium has a molecular weight of 653.76 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzylcarbamoyl-[2-[3-[[5-cyano-4-[3-(difluoromethyl)azetidin-1-yl]pyrimidin-2-yl]amino]propyl]-3-propylcyclopropylidene]-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 175621087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).