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

C20H20ClF2N3S — CID 122525932

IUPAC4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCC(F)(F)CC2)nc2c(c1-c1ccc(Cl)s1)CCCCC2
InChIInChI=1S/C20H20ClF2N3S/c21-17-7-6-16(27-17)18-13-4-2-1-3-5-15(13)25-19(14(18)12-24)26-10-8-20(22,23)9-11-26/h6-7H,1-5,8-11H2
InChIKeyDFCOUYYFXFRTSK-UHFFFAOYSA-N
MW407.92 g/mol
LogP5.84
Rot. Bonds2

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

4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 122525932) has the molecular formula C20H20ClF2N3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID122525932
Molecular FormulaC20H20ClF2N3S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCC(F)(F)CC2)nc2c(c1-c1ccc(Cl)s1)CCCCC2
InChIInChI=1S/C20H20ClF2N3S/c21-17-7-6-16(27-17)18-13-4-2-1-3-5-15(13)25-19(14(18)12-24)26-10-8-20(22,23)9-11-26/h6-7H,1-5,8-11H2
InChIKeyDFCOUYYFXFRTSK-UHFFFAOYSA-N
XLogP5.84
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.92
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-Piperidinyl)-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridinecarbonitrile
CID 2726260
4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 73296552
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
4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 73296554
4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 73296555
4-(5-chlorothiophen-2-yl)-3-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 73296556
4-(5-chlorothiophen-2-yl)-2-(3-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90042580
4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90042751
4-(5-chlorothiophen-2-yl)-2-(3,3-difluoroazetidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;4-(trifluoromethyl)piperidine
CID 90042820
4-(5-chlorothiophen-2-yl)-2-(4-fluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90043261
4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90043479
4-(5-chlorothiophen-2-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 122525914

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 122525932) is 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(N2CCC(F)(F)CC2)nc2c(c1-c1ccc(Cl)s1)CCCCC2.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is DFCOUYYFXFRTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3S/c21-17-7-6-16(27-17)18-13-4-2-1-3-5-15(13)25-19(14(18)12-24)26-10-8-20(22,23)9-11-26/h6-7H,1-5,8-11H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 407.92 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 122525932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).