6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine

C22H22ClFN8O — CID 59152184

IUPAC6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
SMILESFc1c(Cl)cccc1OC1CCC(Cc2cccc(Nc3ccn[nH]3)n2)(c2nn[nH]n2)CC1
InChIInChI=1S/C22H22ClFN8O/c23-16-4-2-5-17(20(16)24)33-15-7-10-22(11-8-15,21-29-31-32-30-21)13-14-3-1-6-18(26-14)27-19-9-12-25-28-19/h1-6,9,12,15H,7-8,10-11,13H2,(H2,25,26,27,28)(H,29,30,31,32)
InChIKeyRPMDNLSTGYONBC-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.36
Rot. Bonds7

About 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine

6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine (PubChem CID 59152184) has the molecular formula C22H22ClFN8O and a molecular weight of 468.92 g/mol. Its IUPAC name is 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
PubChem CID59152184
Molecular FormulaC22H22ClFN8O
Molecular Weight468.92 g/mol
Exact Mass468.16
IUPAC Name6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
SMILESFc1c(Cl)cccc1OC1CCC(Cc2cccc(Nc3ccn[nH]3)n2)(c2nn[nH]n2)CC1
InChIInChI=1S/C22H22ClFN8O/c23-16-4-2-5-17(20(16)24)33-15-7-10-22(11-8-15,21-29-31-32-30-21)13-14-3-1-6-18(26-14)27-19-9-12-25-28-19/h1-6,9,12,15H,7-8,10-11,13H2,(H2,25,26,27,28)(H,29,30,31,32)
InChIKeyRPMDNLSTGYONBC-UHFFFAOYSA-N
XLogP4.36
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine?
The IUPAC name of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine (CID 59152184) is 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine.
What is the SMILES notation for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine?
The canonical SMILES for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine is Fc1c(Cl)cccc1OC1CCC(Cc2cccc(Nc3ccn[nH]3)n2)(c2nn[nH]n2)CC1.
What is the InChIKey of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine?
The InChIKey is RPMDNLSTGYONBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8O/c23-16-4-2-5-17(20(16)24)33-15-7-10-22(11-8-15,21-29-31-32-30-21)13-14-3-1-6-18(26-14)27-19-9-12-25-28-19/h1-6,9,12,15H,7-8,10-11,13H2,(H2,25,26,27,28)(H,29,30,31,32).
What are the key properties of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine?
6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine has a molecular weight of 468.92 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 59152184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).