[3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone

C33H45F2N3OS — CID 137137678

IUPAC[3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone
SMILESC=CC=CC(C)CCc1[nH]cc(C(=O)c2c(F)ccc(NSCCC3CCCCCC3)c2F)c1/C(C)=N/C(C)C
InChIInChI=1S/C33H45F2N3OS/c1-6-7-12-23(4)15-17-28-30(24(5)37-22(2)3)26(21-36-28)33(39)31-27(34)16-18-29(32(31)35)38-40-20-19-25-13-10-8-9-11-14-25/h6-7,12,16,18,21-23,25,36,38H,1,8-11,13-15,17,19-20H2,2-5H3/b12-7?,37-24+
InChIKeyLPFYXGITMHBFKM-YLOQEVCBSA-N
MW569.81 g/mol
LogP9.47
Rot. Bonds14

About [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone

[3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone (PubChem CID 137137678) has the molecular formula C33H45F2N3OS and a molecular weight of 569.81 g/mol. Its IUPAC name is [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone
PubChem CID137137678
Molecular FormulaC33H45F2N3OS
Molecular Weight569.81 g/mol
Exact Mass569.33
IUPAC Name[3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone
SMILESC=CC=CC(C)CCc1[nH]cc(C(=O)c2c(F)ccc(NSCCC3CCCCCC3)c2F)c1/C(C)=N/C(C)C
InChIInChI=1S/C33H45F2N3OS/c1-6-7-12-23(4)15-17-28-30(24(5)37-22(2)3)26(21-36-28)33(39)31-27(34)16-18-29(32(31)35)38-40-20-19-25-13-10-8-9-11-14-25/h6-7,12,16,18,21-23,25,36,38H,1,8-11,13-15,17,19-20H2,2-5H3/b12-7?,37-24+
InChIKeyLPFYXGITMHBFKM-YLOQEVCBSA-N
XLogP9.47
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.81
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone?
The IUPAC name of [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone (CID 137137678) is [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone?
The canonical SMILES for [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone is C=CC=CC(C)CCc1[nH]cc(C(=O)c2c(F)ccc(NSCCC3CCCCCC3)c2F)c1/C(C)=N/C(C)C.
What is the InChIKey of [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone?
The InChIKey is LPFYXGITMHBFKM-YLOQEVCBSA-N. The full InChI is InChI=1S/C33H45F2N3OS/c1-6-7-12-23(4)15-17-28-30(24(5)37-22(2)3)26(21-36-28)33(39)31-27(34)16-18-29(32(31)35)38-40-20-19-25-13-10-8-9-11-14-25/h6-7,12,16,18,21-23,25,36,38H,1,8-11,13-15,17,19-20H2,2-5H3/b12-7?,37-24+.
What are the key properties of [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone?
[3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone has a molecular weight of 569.81 g/mol, XLogP of 9.47, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cycloheptylethylsulfanylamino)-2,6-difluorophenyl]-[5-(3-methylhepta-4,6-dienyl)-4-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 137137678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).