2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride

C21H24Cl2F4N4OS — CID 154638362

IUPAC2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride
SMILESCl.O=C(Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2)NCCN1CCC(F)(F)CC1
InChIInChI=1S/C21H23ClF4N4OS.ClH/c22-13-1-2-14(23)18(19(13)24)12-9-16-15(28-20(32)30(16)11-12)10-17(31)27-5-8-29-6-3-21(25,26)4-7-29;/h1-2,12H,3-11H2,(H,27,31)(H,28,32);1H/t12-;/m1./s1
InChIKeyAMMFAIMAIWHUCI-UTONKHPSSA-N
MW527.42 g/mol
LogP4.63
Rot. Bonds6

About 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride

2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride (PubChem CID 154638362) has the molecular formula C21H24Cl2F4N4OS and a molecular weight of 527.42 g/mol. Its IUPAC name is 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride
PubChem CID154638362
Molecular FormulaC21H24Cl2F4N4OS
Molecular Weight527.42 g/mol
Exact Mass526.10
IUPAC Name2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride
SMILESCl.O=C(Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2)NCCN1CCC(F)(F)CC1
InChIInChI=1S/C21H23ClF4N4OS.ClH/c22-13-1-2-14(23)18(19(13)24)12-9-16-15(28-20(32)30(16)11-12)10-17(31)27-5-8-29-6-3-21(25,26)4-7-29;/h1-2,12H,3-11H2,(H,27,31)(H,28,32);1H/t12-;/m1./s1
InChIKeyAMMFAIMAIWHUCI-UTONKHPSSA-N
XLogP4.63
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride
CID 138683061
2-[6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 138680502
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 138682649
2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide
CID 139293555
2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(2-oxocyclopentyl)acetamide
CID 139294164
2-[6-(3-bromo-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 138680496
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
(6R)-1-[3-[(3R)-3-fluoropyrrolidin-1-yl]propyl]-6-(2,3,6-trifluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;hydrochloride
CID 162717788
N,N-dimethyl-2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide
CID 142603146
3-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]propanoic acid
CID 139294538
1-imidazol-1-yl-2-[3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]ethanone
CID 139293260
(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-3-thione;2-[(6S)-6-(3-bromo-2,6-difluorophenyl)-2-methyl-3-sulfanylidene-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-[(3R)-oxolan-3-yl]acetamide;(6S)-6-(3-bromo-2,6-difluorophenyl)-1-(2-piperidin-1-ylethyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione;(2R,4S)-4-(5-bromo-2-fluorophenyl)-9-(2-piperidin-1-ylethyl)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione;1-[(2R,4S)-4-(3-chloro-2,6-difluorophenyl)-8-methyl-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]propan-2-one
CID 167630942

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride (CID 154638362) is 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride is Cl.O=C(Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)ccc(Cl)c1F)C2)NCCN1CCC(F)(F)CC1.
What is the InChIKey of 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride?
The InChIKey is AMMFAIMAIWHUCI-UTONKHPSSA-N. The full InChI is InChI=1S/C21H23ClF4N4OS.ClH/c22-13-1-2-14(23)18(19(13)24)12-9-16-15(28-20(32)30(16)11-12)10-17(31)27-5-8-29-6-3-21(25,26)4-7-29;/h1-2,12H,3-11H2,(H,27,31)(H,28,32);1H/t12-;/m1./s1.
What are the key properties of 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride?
2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride has a molecular weight of 527.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(3-chloro-2,6-difluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 154638362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).