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

C19H19ClF2N6S — CID 73296695

IUPAC4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1(F)CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1
InChIInChI=1S/C19H19ClF2N6S/c20-14-7-6-13(29-14)15-11-4-2-1-3-5-12(11)23-18(16(15)17-24-26-27-25-17)28-9-8-19(21,22)10-28/h6-7H,1-5,8-10H2,(H,24,25,26,27)
InChIKeyLTHQOKZSGYLFLF-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.76
Rot. Bonds3

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

4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 73296695) has the molecular formula C19H19ClF2N6S and a molecular weight of 436.92 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID73296695
Molecular FormulaC19H19ClF2N6S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFC1(F)CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1
InChIInChI=1S/C19H19ClF2N6S/c20-14-7-6-13(29-14)15-11-4-2-1-3-5-12(11)23-18(16(15)17-24-26-27-25-17)28-9-8-19(21,22)10-28/h6-7H,1-5,8-10H2,(H,24,25,26,27)
InChIKeyLTHQOKZSGYLFLF-UHFFFAOYSA-N
XLogP4.76
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 73296695) is 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is FC1(F)CCN(c2nc3c(c(-c4ccc(Cl)s4)c2-c2nn[nH]n2)CCCCC3)C1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is LTHQOKZSGYLFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N6S/c20-14-7-6-13(29-14)15-11-4-2-1-3-5-12(11)23-18(16(15)17-24-26-27-25-17)28-9-8-19(21,22)10-28/h6-7H,1-5,8-10H2,(H,24,25,26,27).
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(5-chlorothiophen-2-yl)-2-(3,3-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 436.92 g/mol, XLogP of 4.76, 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-difluoropyrrolidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 73296695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).