[(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone

C32H34Cl2F2N6O2S — CID 58542358

IUPAC[(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C32H34Cl2F2N6O2S/c1-17(2)25-26(29(44)41-15-20(35)13-23(41)28(43)40-11-10-38-32(16-40)8-9-32)45-30-39-31(3,19-5-7-24(34)37-14-19)27(42(25)30)18-4-6-21(33)22(36)12-18/h4-7,12,14,17,20,23,27,38H,8-11,13,15-16H2,1-3H3/t20-,23+,27-,31+/m1/s1
InChIKeyZDERXPIAFXXKIC-AABGSDEHSA-N
MW675.63 g/mol
LogP5.67
Rot. Bonds5

About [(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone

[(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (PubChem CID 58542358) has the molecular formula C32H34Cl2F2N6O2S and a molecular weight of 675.63 g/mol. Its IUPAC name is [(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone.

Molecular Properties

Compound Name[(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
PubChem CID58542358
Molecular FormulaC32H34Cl2F2N6O2S
Molecular Weight675.63 g/mol
Exact Mass674.18
IUPAC Name[(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C32H34Cl2F2N6O2S/c1-17(2)25-26(29(44)41-15-20(35)13-23(41)28(43)40-11-10-38-32(16-40)8-9-32)45-30-39-31(3,19-5-7-24(34)37-14-19)27(42(25)30)18-4-6-21(33)22(36)12-18/h4-7,12,14,17,20,23,27,38H,8-11,13,15-16H2,1-3H3/t20-,23+,27-,31+/m1/s1
InChIKeyZDERXPIAFXXKIC-AABGSDEHSA-N
XLogP5.67
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.63
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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-fluoropyrrolidin-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,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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The IUPAC name of [(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone (CID 58542358) is [(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone.
What is the SMILES notation for [(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The canonical SMILES for [(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is CC(C)C1=C(C(=O)N2C[C@H](F)C[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,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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
The InChIKey is ZDERXPIAFXXKIC-AABGSDEHSA-N. The full InChI is InChI=1S/C32H34Cl2F2N6O2S/c1-17(2)25-26(29(44)41-15-20(35)13-23(41)28(43)40-11-10-38-32(16-40)8-9-32)45-30-39-31(3,19-5-7-24(34)37-14-19)27(42(25)30)18-4-6-21(33)22(36)12-18/h4-7,12,14,17,20,23,27,38H,8-11,13,15-16H2,1-3H3/t20-,23+,27-,31+/m1/s1.
What are the key properties of [(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone?
[(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone has a molecular weight of 675.63 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-fluoropyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone is sourced from PubChem (CID 58542358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).