1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide

C23H19ClFN7O — CID 21366479

IUPAC1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1
InChIInChI=1S/C23H19ClFN7O/c24-17-6-3-15-12-18(7-4-14(15)11-17)32-22(28-29-30-32)23(33)27-20-8-5-16(13-19(20)25)21(26)31-9-1-2-10-31/h3-8,11-13,26H,1-2,9-10H2,(H,27,33)/b26-21-
InChIKeyCWEIGYKXFPMECB-QLYXXIJNSA-N
MW463.90 g/mol
LogP4.28
Rot. Bonds4

About 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide

1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide (PubChem CID 21366479) has the molecular formula C23H19ClFN7O and a molecular weight of 463.90 g/mol. Its IUPAC name is 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
PubChem CID21366479
Molecular FormulaC23H19ClFN7O
Molecular Weight463.90 g/mol
Exact Mass463.13
IUPAC Name1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1
InChIInChI=1S/C23H19ClFN7O/c24-17-6-3-15-12-18(7-4-14(15)11-17)32-22(28-29-30-32)23(33)27-20-8-5-16(13-19(20)25)21(26)31-9-1-2-10-31/h3-8,11-13,26H,1-2,9-10H2,(H,27,33)/b26-21-
InChIKeyCWEIGYKXFPMECB-QLYXXIJNSA-N
XLogP4.28
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.28
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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Related Compounds

1-(6-Chloro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [4-(N,N-dimethyl-carbamimidoyl)-2-fluoro-phenyl]-amide
CID 21366482
N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595245
1-(3-Fluoro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [4-(N,N-dimethyl-carbamimidoyl)-2-fluoro-phenyl]-amide
CID 20595326
1-(3-Fluoro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [2-fluoro-4-(imino-piperidin-1-yl-methyl)-phenyl]-amide
CID 21366447
1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
CID 21366448
1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]tetrazole-5-carboxamide
CID 21366475
1-(6-Chloro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [2-fluoro-4-(imino-piperidin-1-yl-methyl)-phenyl]-amide
CID 21366478
N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595244
N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-(6-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595246
N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595265
N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595270
N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595295

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide (CID 21366479) is 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N1CCCC1.
What is the InChIKey of 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is CWEIGYKXFPMECB-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H19ClFN7O/c24-17-6-3-15-12-18(7-4-14(15)11-17)32-22(28-29-30-32)23(33)27-20-8-5-16(13-19(20)25)21(26)31-9-1-2-10-31/h3-8,11-13,26H,1-2,9-10H2,(H,27,33)/b26-21-.
What are the key properties of 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide?
1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 463.90 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 21366479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).