3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

C22H21N5OS — CID 54576889

IUPAC3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCc1cccnc1C1(C#N)CC2CCC(C1)N2C(=O)c1csc(-c2cn[nH]c2)c1
InChIInChI=1S/C22H21N5OS/c1-14-3-2-6-24-20(14)22(13-23)8-17-4-5-18(9-22)27(17)21(28)15-7-19(29-12-15)16-10-25-26-11-16/h2-3,6-7,10-12,17-18H,4-5,8-9H2,1H3,(H,25,26)
InChIKeyMKAPUOJCVWNWEG-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.07
Rot. Bonds3

About 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 54576889) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID54576889
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCc1cccnc1C1(C#N)CC2CCC(C1)N2C(=O)c1csc(-c2cn[nH]c2)c1
InChIInChI=1S/C22H21N5OS/c1-14-3-2-6-24-20(14)22(13-23)8-17-4-5-18(9-22)27(17)21(28)15-7-19(29-12-15)16-10-25-26-11-16/h2-3,6-7,10-12,17-18H,4-5,8-9H2,1H3,(H,25,26)
InChIKeyMKAPUOJCVWNWEG-UHFFFAOYSA-N
XLogP4.07
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 54576889) is 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is Cc1cccnc1C1(C#N)CC2CCC(C1)N2C(=O)c1csc(-c2cn[nH]c2)c1.
What is the InChIKey of 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is MKAPUOJCVWNWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14-3-2-6-24-20(14)22(13-23)8-17-4-5-18(9-22)27(17)21(28)15-7-19(29-12-15)16-10-25-26-11-16/h2-3,6-7,10-12,17-18H,4-5,8-9H2,1H3,(H,25,26).
What are the key properties of 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 403.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-pyridinyl)-8-[5-(1H-pyrazol-4-yl)thiophene-3-carbonyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 54576889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).