2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride

C52H46BrClF2N14S2 — CID 158988329

About 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride

2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride (PubChem CID 158988329) has the molecular formula C52H46BrClF2N14S2 and a molecular weight of 1084.52 g/mol. Its IUPAC name is 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride.

Molecular Properties

• Compound Name: 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride
• PubChem CID: 158988329
• Molecular Formula: C52H46BrClF2N14S2
• Molecular Weight: 1084.52 g/mol
• Exact Mass: 1082.23
• IUPAC Name: 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride
• SMILES: Cc1cc(Br)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.Cl.[C-]#[N+]C1CN(c2cc(C)n3nc(C4CC4)c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)C1.[C-]#[N+]C1CNC1
• InChI: InChI=1S/C26H22FN7S.C22H17BrFN5S.C4H6N2.ClH/c1-15-10-20(33-13-19(14-33)29-2)11-21-25(24(17-4-5-17)31-34(15)21)32(3)26-30-23(22(12-28)35-26)16-6-8-18(27)9-7-16;1-12-9-15(23)10-17-21(20(14-3-4-14)27-29(12)17)28(2)22-26-19(18(11-25)30-22)13-5-7-16(24)8-6-13;1-5-4-2-6-3-4;/h6-11,17,19H,4-5,13-14H2,1,3H3;5-10,14H,3-4H2,1-2H3;4,6H,2-3H2;1H
• InChIKey: MKACWECNBMBRLN-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 138.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.52
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride?

The IUPAC name of 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride (CID 158988329) is 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride.

What is the SMILES notation for 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride?

The canonical SMILES for 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride is Cc1cc(Br)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.Cl.[C-]#[N+]C1CN(c2cc(C)n3nc(C4CC4)c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)C1.[C-]#[N+]C1CNC1.

What is the InChIKey of 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride?

The InChIKey is MKACWECNBMBRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7S.C22H17BrFN5S.C4H6N2.ClH/c1-15-10-20(33-13-19(14-33)29-2)11-21-25(24(17-4-5-17)31-34(15)21)32(3)26-30-23(22(12-28)35-26)16-6-8-18(27)9-7-16;1-12-9-15(23)10-17-21(20(14-3-4-14)27-29(12)17)28(2)22-26-19(18(11-25)30-22)13-5-7-16(24)8-6-13;1-5-4-2-6-3-4;/h6-11,17,19H,4-5,13-14H2,1,3H3;5-10,14H,3-4H2,1-2H3;4,6H,2-3H2;1H.

What are the key properties of 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride?

2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride has a molecular weight of 1084.52 g/mol, XLogP of 12.01, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-2-cyclopropyl-7-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-cyclopropyl-5-(3-isocyanoazetidin-1-yl)-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;3-isocyanoazetidine;hydrochloride is sourced from PubChem (CID 158988329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).