5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine

C28H22ClFN9+ — CID 167422897

IUPAC5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine
SMILESNc1ccc(-c2cnn(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)c(F)n1
InChIInChI=1S/C28H21ClFN9/c29-21-7-10-25(39-17-33-36-37-39)23(13-21)19-6-9-24(32-14-19)26(12-18-4-2-1-3-5-18)38-16-20(15-34-38)22-8-11-27(31)35-28(22)30/h1-11,13-17,26H,12H2,(H2,31,35)/p+1
InChIKeyBSILUQPGPMDLFF-UHFFFAOYSA-O
MW539.00 g/mol
LogP4.61
Rot. Bonds7

About 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine

5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine (PubChem CID 167422897) has the molecular formula C28H22ClFN9+ and a molecular weight of 539.00 g/mol. Its IUPAC name is 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine.

Molecular Properties

Compound Name5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine
PubChem CID167422897
Molecular FormulaC28H22ClFN9+
Molecular Weight539.00 g/mol
Exact Mass538.17
IUPAC Name5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine
SMILESNc1ccc(-c2cnn(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)c(F)n1
InChIInChI=1S/C28H21ClFN9/c29-21-7-10-25(39-17-33-36-37-39)23(13-21)19-6-9-24(32-14-19)26(12-18-4-2-1-3-5-18)38-16-20(15-34-38)22-8-11-27(31)35-28(22)30/h1-11,13-17,26H,12H2,(H2,31,35)/p+1
InChIKeyBSILUQPGPMDLFF-UHFFFAOYSA-O
XLogP4.61
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.00
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine with MolForge

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Related Compounds

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
CID 164607232
methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate
CID 164607225
5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
CID 167421287
5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-(4-fluorophenyl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
CID 167421549
3-Chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine
CID 167422273
Arylpyrazole, 30
CID 44143430
4-[5-chloro-2-(4-fluorophenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyridin-3-yl]-N-cyclopentylpyrimidin-2-amine
CID 9935331
5-chloro-3-[2-(cyclopentylamino)pyrimidin-4-yl]-N-cyclopropyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
CID 10276512
N-{4-[5-chloro-7-(cyclopentylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyrimidinyl}-N-cyclopentylamine
CID 10278127
1-(4-Chlorophenyl)-4-(4-fluorophenyl)-3-pyridin-4-ylpyrazol-5-amine
CID 56950882
N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
CID 127045270
6-chloro-4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)quinazoline-2,4-diamine
CID 137657621

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine?
The IUPAC name of 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine (CID 167422897) is 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine.
What is the SMILES notation for 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine?
The canonical SMILES for 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine is Nc1ccc(-c2cnn(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)c(F)n1.
What is the InChIKey of 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine?
The InChIKey is BSILUQPGPMDLFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H21ClFN9/c29-21-7-10-25(39-17-33-36-37-39)23(13-21)19-6-9-24(32-14-19)26(12-18-4-2-1-3-5-18)38-16-20(15-34-38)22-8-11-27(31)35-28(22)30/h1-11,13-17,26H,12H2,(H2,31,35)/p+1.
What are the key properties of 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine?
5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine has a molecular weight of 539.00 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]pyrazol-4-yl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 167422897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).