3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide

C29H26FN5O2S — CID 19379098

About 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide

3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide (PubChem CID 19379098) has the molecular formula C29H26FN5O2S and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide
• PubChem CID: 19379098
• Molecular Formula: C29H26FN5O2S
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.18
• IUPAC Name: 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide
• SMILES: CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3C2=CN(N)CC=C2)c2ccc(-c3ccc(F)cc3)cc21
• InChI: InChI=1S/C29H26FN5O2S/c1-32(2)29(37)35-16-24(22-10-7-19(14-25(22)35)18-5-8-21(30)9-6-18)27(36)23-11-13-34-26(23)17-38-28(34)20-4-3-12-33(31)15-20/h3-11,13-16,28H,12,17,31H2,1-2H3
• InChIKey: OQDILTIBWHGIGE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 76.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide?

The IUPAC name of 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide (CID 19379098) is 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide.

What is the SMILES notation for 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide?

The canonical SMILES for 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide is CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3C2=CN(N)CC=C2)c2ccc(-c3ccc(F)cc3)cc21.

What is the InChIKey of 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide?

The InChIKey is OQDILTIBWHGIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2S/c1-32(2)29(37)35-16-24(22-10-7-19(14-25(22)35)18-5-8-21(30)9-6-18)27(36)23-11-13-34-26(23)17-38-28(34)20-4-3-12-33(31)15-20/h3-11,13-16,28H,12,17,31H2,1-2H3.

What are the key properties of 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide?

3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-amino-2H-pyridin-5-yl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carbonyl]-6-(4-fluorophenyl)-N,N-dimethylindole-1-carboxamide is sourced from PubChem (CID 19379098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).