N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide

C21H21F3N4OS — CID 154638402

IUPACN-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide
SMILESCn1c(CC(=O)NC2CCCC2C#N)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C21H21F3N4OS/c1-27-16(8-18(29)26-15-4-2-3-11(15)9-25)17-7-12(10-28(17)21(27)30)19-13(22)5-6-14(23)20(19)24/h5-6,11-12,15H,2-4,7-8,10H2,1H3,(H,26,29)/t11?,12-,15?/m0/s1
InChIKeyYWSDIDYKAAMTBZ-AVERBVTBSA-N
MW434.49 g/mol
LogP3.66
Rot. Bonds4

About N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide

N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide (PubChem CID 154638402) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide
PubChem CID154638402
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC NameN-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide
SMILESCn1c(CC(=O)NC2CCCC2C#N)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C21H21F3N4OS/c1-27-16(8-18(29)26-15-4-2-3-11(15)9-25)17-7-12(10-28(17)21(27)30)19-13(22)5-6-14(23)20(19)24/h5-6,11-12,15H,2-4,7-8,10H2,1H3,(H,26,29)/t11?,12-,15?/m0/s1
InChIKeyYWSDIDYKAAMTBZ-AVERBVTBSA-N
XLogP3.66
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide?
The IUPAC name of N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide (CID 154638402) is N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide?
The canonical SMILES for N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide is Cn1c(CC(=O)NC2CCCC2C#N)c2n(c1=S)C[C@@H](c1c(F)ccc(F)c1F)C2.
What is the InChIKey of N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide?
The InChIKey is YWSDIDYKAAMTBZ-AVERBVTBSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-27-16(8-18(29)26-15-4-2-3-11(15)9-25)17-7-12(10-28(17)21(27)30)19-13(22)5-6-14(23)20(19)24/h5-6,11-12,15H,2-4,7-8,10H2,1H3,(H,26,29)/t11?,12-,15?/m0/s1.
What are the key properties of N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide?
N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide has a molecular weight of 434.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanocyclopentyl)-2-[(6R)-2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetamide is sourced from PubChem (CID 154638402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).