2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone

C42H37Cl2F2N15O2S2 — CID 157428981

About 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone

2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 157428981) has the molecular formula C42H37Cl2F2N15O2S2 and a molecular weight of 956.90 g/mol. Its IUPAC name is 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 157428981
• Molecular Formula: C42H37Cl2F2N15O2S2
• Molecular Weight: 956.90 g/mol
• Exact Mass: 955.20
• IUPAC Name: 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
• SMILES: N#Cc1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(-c3nn[nH]n3)cc(Nc3nccs3)n2)CC1
• InChI: InChI=1S/C21H19ClFN9OS.C21H18ClFN6OS/c22-16-3-1-2-15(18(16)23)20(33)32-7-5-31(6-8-32)12-14-10-13(19-27-29-30-28-19)11-17(25-14)26-21-24-4-9-34-21;22-17-3-1-2-16(19(17)23)20(30)29-7-5-28(6-8-29)13-15-10-14(12-24)11-18(26-15)27-21-25-4-9-31-21/h1-4,9-11H,5-8,12H2,(H,24,25,26)(H,27,28,29,30);1-4,9-11H,5-8,13H2,(H,25,26,27)
• InChIKey: BQHMKNUZAUOICB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 200.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.90
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 157428981) is 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone is N#Cc1cc(CN2CCN(C(=O)c3cccc(Cl)c3F)CC2)nc(Nc2nccs2)c1.O=C(c1cccc(Cl)c1F)N1CCN(Cc2cc(-c3nn[nH]n3)cc(Nc3nccs3)n2)CC1.

What is the InChIKey of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?

The InChIKey is BQHMKNUZAUOICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN9OS.C21H18ClFN6OS/c22-16-3-1-2-15(18(16)23)20(33)32-7-5-31(6-8-32)12-14-10-13(19-27-29-30-28-19)11-17(25-14)26-21-24-4-9-34-21;22-17-3-1-2-16(19(17)23)20(30)29-7-5-28(6-8-29)13-15-10-14(12-24)11-18(26-15)27-21-25-4-9-31-21/h1-4,9-11H,5-8,12H2,(H,24,25,26)(H,27,28,29,30);1-4,9-11H,5-8,13H2,(H,25,26,27).

What are the key properties of 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?

2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 956.90 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-6-(1,3-thiazol-2-ylamino)pyridine-4-carbonitrile;(3-chloro-2-fluorophenyl)-[4-[[4-(2H-tetrazol-5-yl)-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 157428981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).