7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate

C70H68BrN21O5S3 — CID 158736242

IUPAC7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC2C(C)(C)O)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1Br.COC(=O)C1CC1c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.COC(=O)C1CC1c1nncs1
InChIInChI=1S/C24H25N7OS.C23H21N7O2S.C16H14BrN5.C7H8N2O2S/c1-13(2)28-19-9-20(21-6-5-15-7-14(10-25)11-27-31(15)21)26-12-17(19)23-30-29-22(33-23)16-8-18(16)24(3,4)32;1-12(2)27-18-8-19(20-5-4-14-6-13(9-24)10-26-30(14)20)25-11-17(18)22-29-28-21(33-22)15-7-16(15)23(31)32-3;1-10(2)21-14-6-15(19-9-13(14)17)16-4-3-12-5-11(7-18)8-20-22(12)16;1-11-7(10)5-2-4(5)6-9-8-3-12-6/h5-7,9,11-13,16,18,32H,8H2,1-4H3,(H,26,28);4-6,8,10-12,15-16H,7H2,1-3H3,(H,25,27);3-6,8-10H,1-2H3,(H,19,21);3-5H,2H2,1H3
InChIKeyILSGGKCQKTUMOG-UHFFFAOYSA-N
MW1459.56 g/mol
LogP13.03
Rot. Bonds17

About 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate

7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate (PubChem CID 158736242) has the molecular formula C70H68BrN21O5S3 and a molecular weight of 1459.56 g/mol. Its IUPAC name is 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate
PubChem CID158736242
Molecular FormulaC70H68BrN21O5S3
Molecular Weight1459.56 g/mol
Exact Mass1457.41
IUPAC Name7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC2C(C)(C)O)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1Br.COC(=O)C1CC1c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.COC(=O)C1CC1c1nncs1
InChIInChI=1S/C24H25N7OS.C23H21N7O2S.C16H14BrN5.C7H8N2O2S/c1-13(2)28-19-9-20(21-6-5-15-7-14(10-25)11-27-31(15)21)26-12-17(19)23-30-29-22(33-23)16-8-18(16)24(3,4)32;1-12(2)27-18-8-19(20-5-4-14-6-13(9-24)10-26-30(14)20)25-11-17(18)22-29-28-21(33-22)15-7-16(15)23(31)32-3;1-10(2)21-14-6-15(19-9-13(14)17)16-4-3-12-5-11(7-18)8-20-22(12)16;1-11-7(10)5-2-4(5)6-9-8-3-12-6/h5-7,9,11-13,16,18,32H,8H2,1-4H3,(H,26,28);4-6,8,10-12,15-16H,7H2,1-3H3,(H,25,27);3-6,8-10H,1-2H3,(H,19,21);3-5H,2H2,1H3
InChIKeyILSGGKCQKTUMOG-UHFFFAOYSA-N
XLogP13.03
TPSA348.20 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.56
LogP ≤ 513.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Analyze 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate (CID 158736242) is 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC2C(C)(C)O)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1Br.COC(=O)C1CC1c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.COC(=O)C1CC1c1nncs1.
What is the InChIKey of 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate?
The InChIKey is ILSGGKCQKTUMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS.C23H21N7O2S.C16H14BrN5.C7H8N2O2S/c1-13(2)28-19-9-20(21-6-5-15-7-14(10-25)11-27-31(15)21)26-12-17(19)23-30-29-22(33-23)16-8-18(16)24(3,4)32;1-12(2)27-18-8-19(20-5-4-14-6-13(9-24)10-26-30(14)20)25-11-17(18)22-29-28-21(33-22)15-7-16(15)23(31)32-3;1-10(2)21-14-6-15(19-9-13(14)17)16-4-3-12-5-11(7-18)8-20-22(12)16;1-11-7(10)5-2-4(5)6-9-8-3-12-6/h5-7,9,11-13,16,18,32H,8H2,1-4H3,(H,26,28);4-6,8,10-12,15-16H,7H2,1-3H3,(H,25,27);3-6,8-10H,1-2H3,(H,19,21);3-5H,2H2,1H3.
What are the key properties of 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate?
7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate has a molecular weight of 1459.56 g/mol, XLogP of 13.03, 17 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-bromo-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-[5-[5-[2-(2-hydroxypropan-2-yl)cyclopropyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;methyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxylate;methyl 2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 158736242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).