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

C21H24F2N6S — CID 123698479

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCCc1ccc(-c2c3c(nc(N4CCC(F)(F)C4)c2-c2nn[nH]n2)CCCCC3)s1
InChIInChI=1S/C21H24F2N6S/c1-2-13-8-9-16(30-13)17-14-6-4-3-5-7-15(14)24-20(18(17)19-25-27-28-26-19)29-11-10-21(22,23)12-29/h8-9H,2-7,10-12H2,1H3,(H,25,26,27,28)
InChIKeyRKKLLLHEOXZZBG-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.67
Rot. Bonds4

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

2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 123698479) has the molecular formula C21H24F2N6S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID123698479
Molecular FormulaC21H24F2N6S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCCc1ccc(-c2c3c(nc(N4CCC(F)(F)C4)c2-c2nn[nH]n2)CCCCC3)s1
InChIInChI=1S/C21H24F2N6S/c1-2-13-8-9-16(30-13)17-14-6-4-3-5-7-15(14)24-20(18(17)19-25-27-28-26-19)29-11-10-21(22,23)12-29/h8-9H,2-7,10-12H2,1H3,(H,25,26,27,28)
InChIKeyRKKLLLHEOXZZBG-UHFFFAOYSA-N
XLogP4.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 123698479) is 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is CCc1ccc(-c2c3c(nc(N4CCC(F)(F)C4)c2-c2nn[nH]n2)CCCCC3)s1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is RKKLLLHEOXZZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6S/c1-2-13-8-9-16(30-13)17-14-6-4-3-5-7-15(14)24-20(18(17)19-25-27-28-26-19)29-11-10-21(22,23)12-29/h8-9H,2-7,10-12H2,1H3,(H,25,26,27,28).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 430.53 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 123698479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).