[(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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

C34H39Cl2FN6O2S — CID 87252803

IUPAC[(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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C34H39Cl2FN6O2S/c1-18(2)27-28(31(45)42-19(3)6-10-25(42)30(44)41-17-34(12-13-34)39-15-20(41)4)46-32-40-33(5,22-8-11-26(36)38-16-22)29(43(27)32)21-7-9-23(35)24(37)14-21/h7-9,11,14,16,18-20,25,29,39H,6,10,12-13,15,17H2,1-5H3/t19-,20+,25+,29-,33+/m1/s1
InChIKeyKUZMUIBQNCSWPP-BYJYTBDMSA-N
MW685.70 g/mol
LogP6.50
Rot. Bonds5

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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (PubChem CID 87252803) has the molecular formula C34H39Cl2FN6O2S and a molecular weight of 685.70 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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
PubChem CID87252803
Molecular FormulaC34H39Cl2FN6O2S
Molecular Weight685.70 g/mol
Exact Mass684.22
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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C34H39Cl2FN6O2S/c1-18(2)27-28(31(45)42-19(3)6-10-25(42)30(44)41-17-34(12-13-34)39-15-20(41)4)46-32-40-33(5,22-8-11-26(36)38-16-22)29(43(27)32)21-7-9-23(35)24(37)14-21/h7-9,11,14,16,18-20,25,29,39H,6,10,12-13,15,17H2,1-5H3/t19-,20+,25+,29-,33+/m1/s1
InChIKeyKUZMUIBQNCSWPP-BYJYTBDMSA-N
XLogP6.50
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.70
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone with MolForge

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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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (CID 87252803) 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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?
The InChIKey is KUZMUIBQNCSWPP-BYJYTBDMSA-N. The full InChI is InChI=1S/C34H39Cl2FN6O2S/c1-18(2)27-28(31(45)42-19(3)6-10-25(42)30(44)41-17-34(12-13-34)39-15-20(41)4)46-32-40-33(5,22-8-11-26(36)38-16-22)29(43(27)32)21-7-9-23(35)24(37)14-21/h7-9,11,14,16,18-20,25,29,39H,6,10,12-13,15,17H2,1-5H3/t19-,20+,25+,29-,33+/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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone has a molecular weight of 685.70 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is sourced from PubChem (CID 87252803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).