7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane

C27H35N7S — CID 167475050

IUPAC7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane
SMILESCC.CCC.CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCCCC2)s1
InChIInChI=1S/C22H21N7S.C3H8.C2H6/c1-24-18-10-19(20-8-7-16-9-14(11-23)12-26-29(16)20)25-13-17(18)22-28-27-21(30-22)15-5-3-2-4-6-15;1-3-2;1-2/h7-10,12-13,15H,2-6H2,1H3,(H,24,25);3H2,1-2H3;1-2H3
InChIKeyACILDUQIKAYUCG-UHFFFAOYSA-N
MW489.69 g/mol
LogP7.32
Rot. Bonds4

About 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane

7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane (PubChem CID 167475050) has the molecular formula C27H35N7S and a molecular weight of 489.69 g/mol. Its IUPAC name is 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane.

Molecular Properties

Compound Name7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane
PubChem CID167475050
Molecular FormulaC27H35N7S
Molecular Weight489.69 g/mol
Exact Mass489.27
IUPAC Name7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane
SMILESCC.CCC.CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCCCC2)s1
InChIInChI=1S/C22H21N7S.C3H8.C2H6/c1-24-18-10-19(20-8-7-16-9-14(11-23)12-26-29(16)20)25-13-17(18)22-28-27-21(30-22)15-5-3-2-4-6-15;1-3-2;1-2/h7-10,12-13,15H,2-6H2,1H3,(H,24,25);3H2,1-2H3;1-2H3
InChIKeyACILDUQIKAYUCG-UHFFFAOYSA-N
XLogP7.32
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane?
The IUPAC name of 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane (CID 167475050) is 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane.
What is the SMILES notation for 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane?
The canonical SMILES for 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane is CC.CCC.CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCCCC2)s1.
What is the InChIKey of 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane?
The InChIKey is ACILDUQIKAYUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7S.C3H8.C2H6/c1-24-18-10-19(20-8-7-16-9-14(11-23)12-26-29(16)20)25-13-17(18)22-28-27-21(30-22)15-5-3-2-4-6-15;1-3-2;1-2/h7-10,12-13,15H,2-6H2,1H3,(H,24,25);3H2,1-2H3;1-2H3.
What are the key properties of 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane?
7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane has a molecular weight of 489.69 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;ethane;propane is sourced from PubChem (CID 167475050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).