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

C18H17ClF2N6S — CID 73296692

IUPAC4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1(F)CN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1
InChIInChI=1S/C18H17ClF2N6S/c19-13-7-6-12(28-13)14-10-4-2-1-3-5-11(10)22-17(27-8-18(20,21)9-27)15(14)16-23-25-26-24-16/h6-7H,1-5,8-9H2,(H,23,24,25,26)
InChIKeyAMYLNHIDFFGZLC-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.37
Rot. Bonds3

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

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 73296692) has the molecular formula C18H17ClF2N6S and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-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-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID73296692
Molecular FormulaC18H17ClF2N6S
Molecular Weight422.89 g/mol
Exact Mass422.09
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1(F)CN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1
InChIInChI=1S/C18H17ClF2N6S/c19-13-7-6-12(28-13)14-10-4-2-1-3-5-11(10)22-17(27-8-18(20,21)9-27)15(14)16-23-25-26-24-16/h6-7H,1-5,8-9H2,(H,23,24,25,26)
InChIKeyAMYLNHIDFFGZLC-UHFFFAOYSA-N
XLogP4.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-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-difluoroazetidin-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-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 73296692) is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-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-difluoroazetidin-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-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is FC1(F)CN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is AMYLNHIDFFGZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N6S/c19-13-7-6-12(28-13)14-10-4-2-1-3-5-11(10)22-17(27-8-18(20,21)9-27)15(14)16-23-25-26-24-16/h6-7H,1-5,8-9H2,(H,23,24,25,26).
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 422.89 g/mol, XLogP of 4.37, 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-difluoroazetidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 73296692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).