(6S)-1-chloro-3-[(2,3-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 177114667

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

(6S)-1-chloro-3-[(2,3-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 177114667) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is (6S)-1-chloro-3-[(2,3-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: (6S)-1-chloro-3-[(2,3-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: 177114667
• Molecular Formula: C25H25ClN6O2
• Molecular Weight: 476.97 g/mol
• Exact Mass: 476.17
• IUPAC Name: (6S)-1-chloro-3-[(2,3-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: Cc1cccc(CNc2nc(Cl)c3n(c2=O)[C@H](C(=O)NCc2cc4cnccc4[nH]2)CC3)c1C
• InChI: InChI=1S/C25H25ClN6O2/c1-14-4-3-5-16(15(14)2)12-28-23-25(34)32-20(22(26)31-23)6-7-21(32)24(33)29-13-18-10-17-11-27-9-8-19(17)30-18/h3-5,8-11,21,30H,6-7,12-13H2,1-2H3,(H,28,31)(H,29,33)/t21-/m0/s1
• InChIKey: ZJBWSJCADBTEAP-NRFANRHFSA-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 (6S)-1-chloro-3-[(2,3-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 (6S)-1-chloro-3-[(2,3-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 177114667) is (6S)-1-chloro-3-[(2,3-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 (6S)-1-chloro-3-[(2,3-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 (6S)-1-chloro-3-[(2,3-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 Cc1cccc(CNc2nc(Cl)c3n(c2=O)[C@H](C(=O)NCc2cc4cnccc4[nH]2)CC3)c1C.

What is the InChIKey of (6S)-1-chloro-3-[(2,3-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 ZJBWSJCADBTEAP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-14-4-3-5-16(15(14)2)12-28-23-25(34)32-20(22(26)31-23)6-7-21(32)24(33)29-13-18-10-17-11-27-9-8-19(17)30-18/h3-5,8-11,21,30H,6-7,12-13H2,1-2H3,(H,28,31)(H,29,33)/t21-/m0/s1.

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

(6S)-1-chloro-3-[(2,3-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 (6S)-1-chloro-3-[(2,3-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 177114667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).