[(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone

C34H41Cl2FN6O3S — CID 24968165

About [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone

[(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 24968165) has the molecular formula C34H41Cl2FN6O3S and a molecular weight of 703.71 g/mol. Its IUPAC name is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone
• PubChem CID: 24968165
• Molecular Formula: C34H41Cl2FN6O3S
• Molecular Weight: 703.71 g/mol
• Exact Mass: 702.23
• IUPAC Name: [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(CCO)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
• InChI: InChI=1S/C34H41Cl2FN6O3S/c1-19(2)28-29(32(46)42-20(3)6-10-26(42)31(45)41-13-12-40(14-15-44)21(4)18-41)47-33-39-34(5,23-8-11-27(36)38-17-23)30(43(28)33)22-7-9-24(35)25(37)16-22/h7-9,11,16-17,19-21,26,30,44H,6,10,12-15,18H2,1-5H3/t20-,21-,26+,30-,34+/m1/s1
• InChIKey: JVDBHMVGBJPDBM-BMWMOLLXSA-N
• XLogP: 5.67
• TPSA: 92.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone?

The IUPAC name of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone (CID 24968165) is [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone.

What is the SMILES notation for [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone?

The canonical SMILES for [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(CCO)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.

What is the InChIKey of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone?

The InChIKey is JVDBHMVGBJPDBM-BMWMOLLXSA-N. The full InChI is InChI=1S/C34H41Cl2FN6O3S/c1-19(2)28-29(32(46)42-20(3)6-10-26(42)31(45)41-13-12-40(14-15-44)21(4)18-41)47-33-39-34(5,23-8-11-27(36)38-17-23)30(43(28)33)22-7-9-24(35)25(37)16-22/h7-9,11,16-17,19-21,26,30,44H,6,10,12-15,18H2,1-5H3/t20-,21-,26+,30-,34+/m1/s1.

What are the key properties of [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone?

[(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 703.71 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 24968165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).