7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride

C80H88ClFN24O5S3 — CID 161204095

IUPAC7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(N)C2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(NC(=O)C3CC3)C2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(NC(=O)OC(C)(C)C)C2)s1.Cl.O=C(O)C1CC1.[2H]CF
InChIInChI=1S/C27H30N8O2S.C26H26N8OS.C22H22N8S.C4H6O2.CH3F.ClH/c1-15(2)31-21-11-22(23-7-6-19-8-16(12-28)13-30-35(19)23)29-14-20(21)25-34-33-24(38-25)17-9-18(10-17)32-26(36)37-27(3,4)5;1-14(2)30-21-10-22(23-6-5-19-7-15(11-27)12-29-34(19)23)28-13-20(21)26-33-32-25(36-26)17-8-18(9-17)31-24(35)16-3-4-16;1-12(2)27-18-8-19(20-4-3-16-5-13(9-23)10-26-30(16)20)25-11-17(18)22-29-28-21(31-22)14-6-15(24)7-14;5-4(6)3-1-2-3;1-2;/h6-8,11,13-15,17-18H,9-10H2,1-5H3,(H,29,31)(H,32,36);5-7,10,12-14,16-18H,3-4,8-9H2,1-2H3,(H,28,30)(H,31,35);3-5,8,10-12,14-15H,6-7,24H2,1-2H3,(H,25,27);3H,1-2H2,(H,5,6);1H3;1H/i;;;;1D;
InChIKeyJSKOHRFURDKTCV-YGJXFZMTSA-N
MW1617.41 g/mol
LogP15.06
Rot. Bonds19

About 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride

7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride (PubChem CID 161204095) has the molecular formula C80H88ClFN24O5S3 and a molecular weight of 1617.41 g/mol. Its IUPAC name is 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride.

Molecular Properties

Compound Name7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride
PubChem CID161204095
Molecular FormulaC80H88ClFN24O5S3
Molecular Weight1617.41 g/mol
Exact Mass1615.63
IUPAC Name7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(N)C2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(NC(=O)C3CC3)C2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(NC(=O)OC(C)(C)C)C2)s1.Cl.O=C(O)C1CC1.[2H]CF
InChIInChI=1S/C27H30N8O2S.C26H26N8OS.C22H22N8S.C4H6O2.CH3F.ClH/c1-15(2)31-21-11-22(23-7-6-19-8-16(12-28)13-30-35(19)23)29-14-20(21)25-34-33-24(38-25)17-9-18(10-17)32-26(36)37-27(3,4)5;1-14(2)30-21-10-22(23-6-5-19-7-15(11-27)12-29-34(19)23)28-13-20(21)26-33-32-25(36-26)17-8-18(9-17)31-24(35)16-3-4-16;1-12(2)27-18-8-19(20-4-3-16-5-13(9-23)10-26-30(16)20)25-11-17(18)22-29-28-21(31-22)14-6-15(24)7-14;5-4(6)3-1-2-3;1-2;/h6-8,11,13-15,17-18H,9-10H2,1-5H3,(H,29,31)(H,32,36);5-7,10,12-14,16-18H,3-4,8-9H2,1-2H3,(H,28,30)(H,31,35);3-5,8,10-12,14-15H,6-7,24H2,1-2H3,(H,25,27);3H,1-2H2,(H,5,6);1H3;1H/i;;;;1D;
InChIKeyJSKOHRFURDKTCV-YGJXFZMTSA-N
XLogP15.06
TPSA406.12 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001617.41
LogP ≤ 515.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Analyze 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride?
The IUPAC name of 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride (CID 161204095) is 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride.
What is the SMILES notation for 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride?
The canonical SMILES for 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(N)C2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(NC(=O)C3CC3)C2)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CC(NC(=O)OC(C)(C)C)C2)s1.Cl.O=C(O)C1CC1.[2H]CF.
What is the InChIKey of 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride?
The InChIKey is JSKOHRFURDKTCV-YGJXFZMTSA-N. The full InChI is InChI=1S/C27H30N8O2S.C26H26N8OS.C22H22N8S.C4H6O2.CH3F.ClH/c1-15(2)31-21-11-22(23-7-6-19-8-16(12-28)13-30-35(19)23)29-14-20(21)25-34-33-24(38-25)17-9-18(10-17)32-26(36)37-27(3,4)5;1-14(2)30-21-10-22(23-6-5-19-7-15(11-27)12-29-34(19)23)28-13-20(21)26-33-32-25(36-26)17-8-18(9-17)31-24(35)16-3-4-16;1-12(2)27-18-8-19(20-4-3-16-5-13(9-23)10-26-30(16)20)25-11-17(18)22-29-28-21(31-22)14-6-15(24)7-14;5-4(6)3-1-2-3;1-2;/h6-8,11,13-15,17-18H,9-10H2,1-5H3,(H,29,31)(H,32,36);5-7,10,12-14,16-18H,3-4,8-9H2,1-2H3,(H,28,30)(H,31,35);3-5,8,10-12,14-15H,6-7,24H2,1-2H3,(H,25,27);3H,1-2H2,(H,5,6);1H3;1H/i;;;;1D;.
What are the key properties of 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride?
7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride has a molecular weight of 1617.41 g/mol, XLogP of 15.06, 19 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-(3-aminocyclobutyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;tert-butyl N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]carbamate;N-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]cyclopropanecarboxamide;cyclopropanecarboxylic acid;deuterio(fluoro)methane;hydrochloride is sourced from PubChem (CID 161204095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).