[(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

C33H35Cl2F3N6O2S — CID 46840952

IUPAC[(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
SMILESCC(C)C1=C(C(=O)N2CC(F)(F)C[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/C33H35Cl2F3N6O2S/c1-17(2)25-26(29(46)43-16-33(37,38)12-23(43)28(45)42-15-32(9-10-32)40-13-18(42)3)47-30-41-31(4,20-6-8-24(35)39-14-20)27(44(25)30)19-5-7-21(34)22(36)11-19/h5-8,11,14,17-18,23,27,40H,9-10,12-13,15-16H2,1-4H3/t18-,23-,27+,31-/m0/s1
InChIKeyTVCNLWOHWHMMMQ-NHYYWAKOSA-N
MW707.65 g/mol
LogP6.36
Rot. Bonds5

About [(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

[(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (PubChem CID 46840952) has the molecular formula C33H35Cl2F3N6O2S and a molecular weight of 707.65 g/mol. Its IUPAC name is [(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone.

Molecular Properties

Compound Name[(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
PubChem CID46840952
Molecular FormulaC33H35Cl2F3N6O2S
Molecular Weight707.65 g/mol
Exact Mass706.19
IUPAC Name[(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
SMILESCC(C)C1=C(C(=O)N2CC(F)(F)C[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/C33H35Cl2F3N6O2S/c1-17(2)25-26(29(46)43-16-33(37,38)12-23(43)28(45)42-15-32(9-10-32)40-13-18(42)3)47-30-41-31(4,20-6-8-24(35)39-14-20)27(44(25)30)19-5-7-21(34)22(36)11-19/h5-8,11,14,17-18,23,27,40H,9-10,12-13,15-16H2,1-4H3/t18-,23-,27+,31-/m0/s1
InChIKeyTVCNLWOHWHMMMQ-NHYYWAKOSA-N
XLogP6.36
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.65
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-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]-4,4-difluoropyrrolidin-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)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?
The IUPAC name of [(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (CID 46840952) is [(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone.
What is the SMILES notation for [(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?
The canonical SMILES for [(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is CC(C)C1=C(C(=O)N2CC(F)(F)C[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)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?
The InChIKey is TVCNLWOHWHMMMQ-NHYYWAKOSA-N. The full InChI is InChI=1S/C33H35Cl2F3N6O2S/c1-17(2)25-26(29(46)43-16-33(37,38)12-23(43)28(45)42-15-32(9-10-32)40-13-18(42)3)47-30-41-31(4,20-6-8-24(35)39-14-20)27(44(25)30)19-5-7-21(34)22(36)11-19/h5-8,11,14,17-18,23,27,40H,9-10,12-13,15-16H2,1-4H3/t18-,23-,27+,31-/m0/s1.
What are the key properties of [(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?
[(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone has a molecular weight of 707.65 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-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]-4,4-difluoropyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is sourced from PubChem (CID 46840952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).