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

C23H19F2N7O — CID 21366448

IUPAC1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1
InChIInChI=1S/C23H19F2N7O/c24-17-12-16(21(26)31-9-3-4-10-31)7-8-19(17)27-23(33)22-28-29-30-32(22)20-13-15-6-2-1-5-14(15)11-18(20)25/h1-2,5-8,11-13,26H,3-4,9-10H2,(H,27,33)/b26-21-
InChIKeyJLIOHWNTJTXGTP-QLYXXIJNSA-N
MW447.45 g/mol
LogP3.77
Rot. Bonds4

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

1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide (PubChem CID 21366448) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
PubChem CID21366448
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1
InChIInChI=1S/C23H19F2N7O/c24-17-12-16(21(26)31-9-3-4-10-31)7-8-19(17)27-23(33)22-28-29-30-32(22)20-13-15-6-2-1-5-14(15)11-18(20)25/h1-2,5-8,11-13,26H,3-4,9-10H2,(H,27,33)/b26-21-
InChIKeyJLIOHWNTJTXGTP-QLYXXIJNSA-N
XLogP3.77
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]tetrazole-5-carboxamide?
The IUPAC name of 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide (CID 21366448) is 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1.
What is the InChIKey of 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is JLIOHWNTJTXGTP-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H19F2N7O/c24-17-12-16(21(26)31-9-3-4-10-31)7-8-19(17)27-23(33)22-28-29-30-32(22)20-13-15-6-2-1-5-14(15)11-18(20)25/h1-2,5-8,11-13,26H,3-4,9-10H2,(H,27,33)/b26-21-.
What are the key properties of 1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide?
1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]tetrazole-5-carboxamide is sourced from PubChem (CID 21366448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).