N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

C23H14ClF6N5O2 — CID 137029639

About N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (PubChem CID 137029639) has the molecular formula C23H14ClF6N5O2 and a molecular weight of 541.84 g/mol. Its IUPAC name is N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
• PubChem CID: 137029639
• Molecular Formula: C23H14ClF6N5O2
• Molecular Weight: 541.84 g/mol
• Exact Mass: 541.07
• IUPAC Name: N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
• SMILES: Cc1cc(C(=O)N/C(=N/c2cc(-c3cc(F)cc(F)c3)[nH]n2)Nc2cc(F)cc(Cl)c2)c(C(F)(F)F)o1
• InChI: InChI=1S/C23H14ClF6N5O2/c1-10-2-17(20(37-10)23(28,29)30)21(36)33-22(31-16-6-12(24)5-15(27)8-16)32-19-9-18(34-35-19)11-3-13(25)7-14(26)4-11/h2-9H,1H3,(H3,31,32,33,34,35,36)
• InChIKey: VFLBWPKCMRGPEV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 95.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.84
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?

The IUPAC name of N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (CID 137029639) is N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide.

What is the SMILES notation for N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?

The canonical SMILES for N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide is Cc1cc(C(=O)N/C(=N/c2cc(-c3cc(F)cc(F)c3)[nH]n2)Nc2cc(F)cc(Cl)c2)c(C(F)(F)F)o1.

What is the InChIKey of N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?

The InChIKey is VFLBWPKCMRGPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF6N5O2/c1-10-2-17(20(37-10)23(28,29)30)21(36)33-22(31-16-6-12(24)5-15(27)8-16)32-19-9-18(34-35-19)11-3-13(25)7-14(26)4-11/h2-9H,1H3,(H3,31,32,33,34,35,36).

What are the key properties of N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?

N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide has a molecular weight of 541.84 g/mol, XLogP of 6.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide is sourced from PubChem (CID 137029639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).