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

C33H37Cl2FN6O2S — CID 87252745

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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C33H37Cl2FN6O2S/c1-18(2)26-27(30(44)41-19(3)5-9-24(41)29(43)40-14-13-38-33(17-40)11-12-33)45-31-39-32(4,21-7-10-25(35)37-16-21)28(42(26)31)20-6-8-22(34)23(36)15-20/h6-8,10,15-16,18-19,24,28,38H,5,9,11-14,17H2,1-4H3/t19-,24+,28-,32+/m1/s1
InChIKeyFZPRQVYQBJKIQG-KERGWKIMSA-N
MW671.67 g/mol
LogP6.11
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]-(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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (PubChem CID 87252745) has the molecular formula C33H37Cl2FN6O2S and a molecular weight of 671.67 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]-(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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
PubChem CID87252745
Molecular FormulaC33H37Cl2FN6O2S
Molecular Weight671.67 g/mol
Exact Mass670.21
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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C33H37Cl2FN6O2S/c1-18(2)26-27(30(44)41-19(3)5-9-24(41)29(43)40-14-13-38-33(17-40)11-12-33)45-31-39-32(4,21-7-10-25(35)37-16-21)28(42(26)31)20-6-8-22(34)23(36)15-20/h6-8,10,15-16,18-19,24,28,38H,5,9,11-14,17H2,1-4H3/t19-,24+,28-,32+/m1/s1
InChIKeyFZPRQVYQBJKIQG-KERGWKIMSA-N
XLogP6.11
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 56.11
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]-(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]-(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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (CID 87252745) 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]-(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]-(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]-(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)N2CCNC3(CC3)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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The InChIKey is FZPRQVYQBJKIQG-KERGWKIMSA-N. The full InChI is InChI=1S/C33H37Cl2FN6O2S/c1-18(2)26-27(30(44)41-19(3)5-9-24(41)29(43)40-14-13-38-33(17-40)11-12-33)45-31-39-32(4,21-7-10-25(35)37-16-21)28(42(26)31)20-6-8-22(34)23(36)15-20/h6-8,10,15-16,18-19,24,28,38H,5,9,11-14,17H2,1-4H3/t19-,24+,28-,32+/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]-(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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone has a molecular weight of 671.67 g/mol, XLogP of 6.11, 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]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is sourced from PubChem (CID 87252745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).