2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide

C19H20ClF2N5OS — CID 139294199

IUPAC2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1C[C@@H](C1=C(F)C(Cl)=CCC1F)C2)NCCn1cccn1
InChIInChI=1S/C19H20ClF2N5OS/c20-12-2-3-13(21)17(18(12)22)11-8-15-14(25-19(29)27(15)10-11)9-16(28)23-5-7-26-6-1-4-24-26/h1-2,4,6,11,13H,3,5,7-10H2,(H,23,28)(H,25,29)/t11-,13?/m1/s1
InChIKeyNKGBKFMUYAEUDE-JTDNENJMSA-N
MW439.92 g/mol
LogP3.36
Rot. Bonds6

About 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide

2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 139294199) has the molecular formula C19H20ClF2N5OS and a molecular weight of 439.92 g/mol. Its IUPAC name is 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID139294199
Molecular FormulaC19H20ClF2N5OS
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide
SMILESO=C(Cc1[nH]c(=S)n2c1C[C@@H](C1=C(F)C(Cl)=CCC1F)C2)NCCn1cccn1
InChIInChI=1S/C19H20ClF2N5OS/c20-12-2-3-13(21)17(18(12)22)11-8-15-14(25-19(29)27(15)10-11)9-16(28)23-5-7-26-6-1-4-24-26/h1-2,4,6,11,13H,3,5,7-10H2,(H,23,28)(H,25,29)/t11-,13?/m1/s1
InChIKeyNKGBKFMUYAEUDE-JTDNENJMSA-N
XLogP3.36
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide (CID 139294199) is 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide is O=C(Cc1[nH]c(=S)n2c1C[C@@H](C1=C(F)C(Cl)=CCC1F)C2)NCCn1cccn1.
What is the InChIKey of 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is NKGBKFMUYAEUDE-JTDNENJMSA-N. The full InChI is InChI=1S/C19H20ClF2N5OS/c20-12-2-3-13(21)17(18(12)22)11-8-15-14(25-19(29)27(15)10-11)9-16(28)23-5-7-26-6-1-4-24-26/h1-2,4,6,11,13H,3,5,7-10H2,(H,23,28)(H,25,29)/t11-,13?/m1/s1.
What are the key properties of 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 439.92 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(3-chloro-2,6-difluorocyclohexa-1,3-dien-1-yl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 139294199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).