[1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone

C32H36Cl2F3N6O2S+ — CID 163675962

IUPAC[1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCC(C)C1=C(C(=O)N2CC(F)(F)CC2C(=O)N2CC3(CC3)NCC2C)SC2[NH2+]C(c3ccc(Cl)nc3)C(c3ccc(Cl)c(F)c3)N12
InChIInChI=1S/C32H35Cl2F3N6O2S/c1-16(2)25-27(29(45)42-15-32(36,37)11-22(42)28(44)41-14-31(8-9-31)39-12-17(41)3)46-30-40-24(19-5-7-23(34)38-13-19)26(43(25)30)18-4-6-20(33)21(35)10-18/h4-7,10,13,16-17,22,24,26,30,39-40H,8-9,11-12,14-15H2,1-3H3/p+1
InChIKeyJGSJHLGTLLJWSN-UHFFFAOYSA-O
MW696.65 g/mol
LogP4.68
Rot. Bonds5

About [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone

[1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone (PubChem CID 163675962) has the molecular formula C32H36Cl2F3N6O2S+ and a molecular weight of 696.65 g/mol. Its IUPAC name is [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone.

Molecular Properties

Compound Name[1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone
PubChem CID163675962
Molecular FormulaC32H36Cl2F3N6O2S+
Molecular Weight696.65 g/mol
Exact Mass695.19
IUPAC Name[1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone
SMILESCC(C)C1=C(C(=O)N2CC(F)(F)CC2C(=O)N2CC3(CC3)NCC2C)SC2[NH2+]C(c3ccc(Cl)nc3)C(c3ccc(Cl)c(F)c3)N12
InChIInChI=1S/C32H35Cl2F3N6O2S/c1-16(2)25-27(29(45)42-15-32(36,37)11-22(42)28(44)41-14-31(8-9-31)39-12-17(41)3)46-30-40-24(19-5-7-23(34)38-13-19)26(43(25)30)18-4-6-20(33)21(35)10-18/h4-7,10,13,16-17,22,24,26,30,39-40H,8-9,11-12,14-15H2,1-3H3/p+1
InChIKeyJGSJHLGTLLJWSN-UHFFFAOYSA-O
XLogP4.68
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.65
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone?
The IUPAC name of [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone (CID 163675962) is [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone.
What is the SMILES notation for [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone?
The canonical SMILES for [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone is CC(C)C1=C(C(=O)N2CC(F)(F)CC2C(=O)N2CC3(CC3)NCC2C)SC2[NH2+]C(c3ccc(Cl)nc3)C(c3ccc(Cl)c(F)c3)N12.
What is the InChIKey of [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone?
The InChIKey is JGSJHLGTLLJWSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35Cl2F3N6O2S/c1-16(2)25-27(29(45)42-15-32(36,37)11-22(42)28(44)41-14-31(8-9-31)39-12-17(41)3)46-30-40-24(19-5-7-23(34)38-13-19)26(43(25)30)18-4-6-20(33)21(35)10-18/h4-7,10,13,16-17,22,24,26,30,39-40H,8-9,11-12,14-15H2,1-3H3/p+1.
What are the key properties of [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone?
[1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone has a molecular weight of 696.65 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-3-propan-2-yl-5,6,7,7a-tetrahydroimidazo[2,1-b][1,3]thiazol-7-ium-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-(6-methyl-4,7-diazaspiro[2.5]octan-7-yl)methanone is sourced from PubChem (CID 163675962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).