4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C20H21ClF2N6S — CID 73296553

IUPAC4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1(F)CCCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1
InChIInChI=1S/C20H21ClF2N6S/c21-15-8-7-14(30-15)16-12-5-2-1-3-6-13(12)24-19(17(16)18-25-27-28-26-18)29-10-4-9-20(22,23)11-29/h7-8H,1-6,9-11H2,(H,25,26,27,28)
InChIKeyQQDMOLDRGBWHQJ-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.15
Rot. Bonds3

About 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 73296553) has the molecular formula C20H21ClF2N6S and a molecular weight of 450.95 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID73296553
Molecular FormulaC20H21ClF2N6S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1(F)CCCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1
InChIInChI=1S/C20H21ClF2N6S/c21-15-8-7-14(30-15)16-12-5-2-1-3-6-13(12)24-19(17(16)18-25-27-28-26-18)29-10-4-9-20(22,23)11-29/h7-8H,1-6,9-11H2,(H,25,26,27,28)
InChIKeyQQDMOLDRGBWHQJ-UHFFFAOYSA-N
XLogP5.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 73296553) is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is FC1(F)CCCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is QQDMOLDRGBWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N6S/c21-15-8-7-14(30-15)16-12-5-2-1-3-6-13(12)24-19(17(16)18-25-27-28-26-18)29-10-4-9-20(22,23)11-29/h7-8H,1-6,9-11H2,(H,25,26,27,28).
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 450.95 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 73296553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).