3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine

C22H21F2N7OS — CID 46198859

IUPAC3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine
SMILESNc1ncc(-c2cccs2)cc1-c1nnnn1-c1ccc(OCC2CCNCC2)c(F)c1F
InChIInChI=1S/C22H21F2N7OS/c23-19-16(3-4-17(20(19)24)32-12-13-5-7-26-8-6-13)31-22(28-29-30-31)15-10-14(11-27-21(15)25)18-2-1-9-33-18/h1-4,9-11,13,26H,5-8,12H2,(H2,25,27)
InChIKeyMSELDCWIGUYBNK-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.69
Rot. Bonds6

About 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine

3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine (PubChem CID 46198859) has the molecular formula C22H21F2N7OS and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine
PubChem CID46198859
Molecular FormulaC22H21F2N7OS
Molecular Weight469.52 g/mol
Exact Mass469.15
IUPAC Name3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine
SMILESNc1ncc(-c2cccs2)cc1-c1nnnn1-c1ccc(OCC2CCNCC2)c(F)c1F
InChIInChI=1S/C22H21F2N7OS/c23-19-16(3-4-17(20(19)24)32-12-13-5-7-26-8-6-13)31-22(28-29-30-31)15-10-14(11-27-21(15)25)18-2-1-9-33-18/h1-4,9-11,13,26H,5-8,12H2,(H2,25,27)
InChIKeyMSELDCWIGUYBNK-UHFFFAOYSA-N
XLogP3.69
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine?
The IUPAC name of 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine (CID 46198859) is 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine.
What is the SMILES notation for 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine?
The canonical SMILES for 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine is Nc1ncc(-c2cccs2)cc1-c1nnnn1-c1ccc(OCC2CCNCC2)c(F)c1F.
What is the InChIKey of 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine?
The InChIKey is MSELDCWIGUYBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7OS/c23-19-16(3-4-17(20(19)24)32-12-13-5-7-26-8-6-13)31-22(28-29-30-31)15-10-14(11-27-21(15)25)18-2-1-9-33-18/h1-4,9-11,13,26H,5-8,12H2,(H2,25,27).
What are the key properties of 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine?
3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine has a molecular weight of 469.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-difluoro-4-(piperidin-4-ylmethoxy)phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine is sourced from PubChem (CID 46198859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).