[4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one

C44H42BrCl2F2N11O3S2 — CID 157352392

About [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one

[4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one (PubChem CID 157352392) has the molecular formula C44H42BrCl2F2N11O3S2 and a molecular weight of 1025.83 g/mol. Its IUPAC name is [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one
• PubChem CID: 157352392
• Molecular Formula: C44H42BrCl2F2N11O3S2
• Molecular Weight: 1025.83 g/mol
• Exact Mass: 1023.14
• IUPAC Name: [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one
• SMILES: O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Br)cc(Nc3nccs3)n2)CC1.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(N3CCCC3=O)cc(Nc3nccs3)n2)CC1
• InChI: InChI=1S/C24H24ClFN6O2S.C20H18BrClFN5OS/c25-19-4-1-3-18(22(19)26)23(34)31-10-8-30(9-11-31)15-16-13-17(32-7-2-5-21(32)33)14-20(28-16)29-24-27-6-12-35-24;21-13-10-14(25-17(11-13)26-20-24-4-9-30-20)12-27-5-7-28(8-6-27)19(29)15-2-1-3-16(22)18(15)23/h1,3-4,6,12-14H,2,5,7-11,15H2,(H,27,28,29);1-4,9-11H,5-8,12H2,(H,24,25,26)
• InChIKey: BHROBTPUOBTYKL-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 143.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.83
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one?

The IUPAC name of [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one (CID 157352392) is [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one.

What is the SMILES notation for [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one?

The canonical SMILES for [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one is O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(Br)cc(Nc3nccs3)n2)CC1.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(N3CCCC3=O)cc(Nc3nccs3)n2)CC1.

What is the InChIKey of [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one?

The InChIKey is BHROBTPUOBTYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S.C20H18BrClFN5OS/c25-19-4-1-3-18(22(19)26)23(34)31-10-8-30(9-11-31)15-16-13-17(32-7-2-5-21(32)33)14-20(28-16)29-24-27-6-12-35-24;21-13-10-14(25-17(11-13)26-20-24-4-9-30-20)12-27-5-7-28(8-6-27)19(29)15-2-1-3-16(22)18(15)23/h1,3-4,6,12-14H,2,5,7-11,15H2,(H,27,28,29);1-4,9-11H,5-8,12H2,(H,24,25,26).

What are the key properties of [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one?

[4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one has a molecular weight of 1025.83 g/mol, XLogP of 8.95, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-bromo-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]-(3-chloro-2-fluorophenyl)methanone;1-[2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)-4-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 157352392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).