2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid

C19H21F3N4O3S — CID 155840443

IUPAC2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c1C(C(=O)N1CC=CC1)CN(Cc1ccsc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4OS.C2HF3O2/c1-19-12-18-15-10-20(8-13-4-7-23-11-13)9-14(16(15)19)17(22)21-5-2-3-6-21;3-2(4,5)1(6)7/h2-4,7,11-12,14H,5-6,8-10H2,1H3;(H,6,7)
InChIKeyHEQCMZAIPKRENE-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.61
Rot. Bonds3

About 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid

2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155840443) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155840443
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c1C(C(=O)N1CC=CC1)CN(Cc1ccsc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4OS.C2HF3O2/c1-19-12-18-15-10-20(8-13-4-7-23-11-13)9-14(16(15)19)17(22)21-5-2-3-6-21;3-2(4,5)1(6)7/h2-4,7,11-12,14H,5-6,8-10H2,1H3;(H,6,7)
InChIKeyHEQCMZAIPKRENE-UHFFFAOYSA-N
XLogP2.61
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 155840443) is 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cnc2c1C(C(=O)N1CC=CC1)CN(Cc1ccsc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HEQCMZAIPKRENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS.C2HF3O2/c1-19-12-18-15-10-20(8-13-4-7-23-11-13)9-14(16(15)19)17(22)21-5-2-3-6-21;3-2(4,5)1(6)7/h2-4,7,11-12,14H,5-6,8-10H2,1H3;(H,6,7).
What are the key properties of 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid?
2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydropyrrol-1-yl-[1-methyl-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).