1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H20F5N5O — CID 21366563

IUPAC1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1
InChIInChI=1S/C26H20F5N5O/c27-18-12-17(24(32)35-9-3-4-10-35)7-8-20(18)33-25(37)22-14-23(26(29,30)31)34-36(22)21-13-16-6-2-1-5-15(16)11-19(21)28/h1-2,5-8,11-14,32H,3-4,9-10H2,(H,33,37)/b32-24-
InChIKeyWNEFIHZOWXDTPA-TZHWMEPESA-N
MW513.47 g/mol
LogP6.00
Rot. Bonds4

About 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 21366563) has the molecular formula C26H20F5N5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID21366563
Molecular FormulaC26H20F5N5O
Molecular Weight513.47 g/mol
Exact Mass513.16
IUPAC Name1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1
InChIInChI=1S/C26H20F5N5O/c27-18-12-17(24(32)35-9-3-4-10-35)7-8-20(18)33-25(37)22-14-23(26(29,30)31)34-36(22)21-13-16-6-2-1-5-15(16)11-19(21)28/h1-2,5-8,11-14,32H,3-4,9-10H2,(H,33,37)/b32-24-
InChIKeyWNEFIHZOWXDTPA-TZHWMEPESA-N
XLogP6.00
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 21366563) is 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1.
What is the InChIKey of 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WNEFIHZOWXDTPA-TZHWMEPESA-N. The full InChI is InChI=1S/C26H20F5N5O/c27-18-12-17(24(32)35-9-3-4-10-35)7-8-20(18)33-25(37)22-14-23(26(29,30)31)34-36(22)21-13-16-6-2-1-5-15(16)11-19(21)28/h1-2,5-8,11-14,32H,3-4,9-10H2,(H,33,37)/b32-24-.
What are the key properties of 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 513.47 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 21366563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).