1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C25H25ClN6O2 — CID 177114883

About 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 177114883) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• PubChem CID: 177114883
• Molecular Formula: C25H25ClN6O2
• Molecular Weight: 476.97 g/mol
• Exact Mass: 476.17
• IUPAC Name: 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
• SMILES: Cc1cc(C)cc(CNc2nc(Cl)c3n(c2=O)C(C(=O)NCc2cc4cnccc4[nH]2)CC3)c1
• InChI: InChI=1S/C25H25ClN6O2/c1-14-7-15(2)9-16(8-14)11-28-23-25(34)32-20(22(26)31-23)3-4-21(32)24(33)29-13-18-10-17-12-27-6-5-19(17)30-18/h5-10,12,21,30H,3-4,11,13H2,1-2H3,(H,28,31)(H,29,33)
• InChIKey: DTGHFDBSIIOIQG-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.97
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The IUPAC name of 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 177114883) is 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

What is the SMILES notation for 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The canonical SMILES for 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1cc(C)cc(CNc2nc(Cl)c3n(c2=O)C(C(=O)NCc2cc4cnccc4[nH]2)CC3)c1.

What is the InChIKey of 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

The InChIKey is DTGHFDBSIIOIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-14-7-15(2)9-16(8-14)11-28-23-25(34)32-20(22(26)31-23)3-4-21(32)24(33)29-13-18-10-17-12-27-6-5-19(17)30-18/h5-10,12,21,30H,3-4,11,13H2,1-2H3,(H,28,31)(H,29,33).

What are the key properties of 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?

1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 177114883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).