[5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone

C44H47ClN14O4S2 — CID 121347711

About [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone

[5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 121347711) has the molecular formula C44H47ClN14O4S2 and a molecular weight of 935.54 g/mol. Its IUPAC name is [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone
• PubChem CID: 121347711
• Molecular Formula: C44H47ClN14O4S2
• Molecular Weight: 935.54 g/mol
• Exact Mass: 934.30
• IUPAC Name: [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone
• SMILES: CC(C)Nc1cc(-c2cccc(-c3cnn(C)c3)n2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1.CC(C)Nc1cc(-c2cccc(Cl)n2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1
• InChI: InChI=1S/C24H26N8O2S.C20H21ClN6O2S/c1-14(2)27-20-9-21(19-6-4-5-18(28-19)15-10-26-31(3)12-15)25-11-17(20)22-29-30-23(35-22)24(34)32-8-7-16(33)13-32;1-11(2)23-15-8-16(14-4-3-5-17(21)24-14)22-9-13(15)18-25-26-19(30-18)20(29)27-7-6-12(28)10-27/h4-6,9-12,14,16,33H,7-8,13H2,1-3H3,(H,25,27);3-5,8-9,11-12,28H,6-7,10H2,1-2H3,(H,22,23)/t16-;12-/m11/s1
• InChIKey: KGGTZXQDCWSESI-HLIUPHQXSA-N
• XLogP: 6.43
• TPSA: 226.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.54
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone?

The IUPAC name of [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone (CID 121347711) is [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone.

What is the SMILES notation for [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone?

The canonical SMILES for [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone is CC(C)Nc1cc(-c2cccc(-c3cnn(C)c3)n2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1.CC(C)Nc1cc(-c2cccc(Cl)n2)ncc1-c1nnc(C(=O)N2CC[C@@H](O)C2)s1.

What is the InChIKey of [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone?

The InChIKey is KGGTZXQDCWSESI-HLIUPHQXSA-N. The full InChI is InChI=1S/C24H26N8O2S.C20H21ClN6O2S/c1-14(2)27-20-9-21(19-6-4-5-18(28-19)15-10-26-31(3)12-15)25-11-17(20)22-29-30-23(35-22)24(34)32-8-7-16(33)13-32;1-11(2)23-15-8-16(14-4-3-5-17(21)24-14)22-9-13(15)18-25-26-19(30-18)20(29)27-7-6-12(28)10-27/h4-6,9-12,14,16,33H,7-8,13H2,1-3H3,(H,25,27);3-5,8-9,11-12,28H,6-7,10H2,1-2H3,(H,22,23)/t16-;12-/m11/s1.

What are the key properties of [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone?

[5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 935.54 g/mol, XLogP of 6.43, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-(6-chloro-2-pyridinyl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[6-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 121347711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).