(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane

C34H38Cl2F2N6O4S — CID 160549838

About (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane

(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane (PubChem CID 160549838) has the molecular formula C34H38Cl2F2N6O4S and a molecular weight of 735.69 g/mol. Its IUPAC name is (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane.

Molecular Properties

• Compound Name: (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane
• PubChem CID: 160549838
• Molecular Formula: C34H38Cl2F2N6O4S
• Molecular Weight: 735.69 g/mol
• Exact Mass: 734.20
• IUPAC Name: (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane
• SMILES: C.CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3)NC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
• InChI: InChI=1S/C33H34Cl2F2N6O4S.CH4/c1-16(2)25-26(29(45)41-14-19(36)11-22(41)28(44)42-15-33(8-9-33)39-13-23(42)30(46)47)48-31-40-32(3,18-5-7-24(35)38-12-18)27(43(25)31)17-4-6-20(34)21(37)10-17;/h4-7,10,12,16,19,22-23,27,39H,8-9,11,13-15H2,1-3H3,(H,46,47);1H4/t19-,22+,23+,27-,32+;/m1./s1
• InChIKey: QXXKUDYFAQMFOF-DWWIKWEFSA-N
• XLogP: 5.76
• TPSA: 118.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
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 (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane?

The IUPAC name of (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane (CID 160549838) is (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane.

What is the SMILES notation for (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane?

The canonical SMILES for (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane is C.CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3)NC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.

What is the InChIKey of (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane?

The InChIKey is QXXKUDYFAQMFOF-DWWIKWEFSA-N. The full InChI is InChI=1S/C33H34Cl2F2N6O4S.CH4/c1-16(2)25-26(29(45)41-14-19(36)11-22(41)28(44)42-15-33(8-9-33)39-13-23(42)30(46)47)48-31-40-32(3,18-5-7-24(35)38-12-18)27(43(25)31)17-4-6-20(34)21(37)10-17;/h4-7,10,12,16,19,22-23,27,39H,8-9,11,13-15H2,1-3H3,(H,46,47);1H4/t19-,22+,23+,27-,32+;/m1./s1.

What are the key properties of (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane?

(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane has a molecular weight of 735.69 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-6-carboxylic acid;methane is sourced from PubChem (CID 160549838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).