3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C22H23ClFN9 — CID 58179938

IUPAC3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCc1nn(C2CCNCC2)c(C)c1-c1cnc(N)c(-c2nnnn2-c2cccc(Cl)c2F)c1
InChIInChI=1S/C22H23ClFN9/c1-12-19(13(2)32(29-12)15-6-8-26-9-7-15)14-10-16(21(25)27-11-14)22-28-30-31-33(22)18-5-3-4-17(23)20(18)24/h3-5,10-11,15,26H,6-9H2,1-2H3,(H2,25,27)
InChIKeyPQGMDLSHEBOHMD-UHFFFAOYSA-N
MW467.94 g/mol
LogP3.50
Rot. Bonds4

About 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 58179938) has the molecular formula C22H23ClFN9 and a molecular weight of 467.94 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID58179938
Molecular FormulaC22H23ClFN9
Molecular Weight467.94 g/mol
Exact Mass467.17
IUPAC Name3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCc1nn(C2CCNCC2)c(C)c1-c1cnc(N)c(-c2nnnn2-c2cccc(Cl)c2F)c1
InChIInChI=1S/C22H23ClFN9/c1-12-19(13(2)32(29-12)15-6-8-26-9-7-15)14-10-16(21(25)27-11-14)22-28-30-31-33(22)18-5-3-4-17(23)20(18)24/h3-5,10-11,15,26H,6-9H2,1-2H3,(H2,25,27)
InChIKeyPQGMDLSHEBOHMD-UHFFFAOYSA-N
XLogP3.50
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 58179938) is 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is Cc1nn(C2CCNCC2)c(C)c1-c1cnc(N)c(-c2nnnn2-c2cccc(Cl)c2F)c1.
What is the InChIKey of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is PQGMDLSHEBOHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN9/c1-12-19(13(2)32(29-12)15-6-8-26-9-7-15)14-10-16(21(25)27-11-14)22-28-30-31-33(22)18-5-3-4-17(23)20(18)24/h3-5,10-11,15,26H,6-9H2,1-2H3,(H2,25,27).
What are the key properties of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 467.94 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 58179938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).