3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine

C21H21ClFN9 — CID 58180172

IUPAC3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCN1CCC(n2cc(-c3cnc(N)c(-c4nnnn4-c4cccc(Cl)c4F)c3)cn2)CC1
InChIInChI=1S/C21H21ClFN9/c1-30-7-5-15(6-8-30)31-12-14(11-26-31)13-9-16(20(24)25-10-13)21-27-28-29-32(21)18-4-2-3-17(22)19(18)23/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
InChIKeyUYICJSKNMMSEQW-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.23
Rot. Bonds4

About 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine

3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 58180172) has the molecular formula C21H21ClFN9 and a molecular weight of 453.91 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID58180172
Molecular FormulaC21H21ClFN9
Molecular Weight453.91 g/mol
Exact Mass453.16
IUPAC Name3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCN1CCC(n2cc(-c3cnc(N)c(-c4nnnn4-c4cccc(Cl)c4F)c3)cn2)CC1
InChIInChI=1S/C21H21ClFN9/c1-30-7-5-15(6-8-30)31-12-14(11-26-31)13-9-16(20(24)25-10-13)21-27-28-29-32(21)18-4-2-3-17(22)19(18)23/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
InChIKeyUYICJSKNMMSEQW-UHFFFAOYSA-N
XLogP3.23
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.23
H-Bond Donors ≤ 51
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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 58180172) is 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is CN1CCC(n2cc(-c3cnc(N)c(-c4nnnn4-c4cccc(Cl)c4F)c3)cn2)CC1.
What is the InChIKey of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is UYICJSKNMMSEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN9/c1-30-7-5-15(6-8-30)31-12-14(11-26-31)13-9-16(20(24)25-10-13)21-27-28-29-32(21)18-4-2-3-17(22)19(18)23/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25).
What are the key properties of 3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 453.91 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 58180172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).