(2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide

C26H25ClN6O — CID 156780158

About (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide

(2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide (PubChem CID 156780158) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide
• PubChem CID: 156780158
• Molecular Formula: C26H25ClN6O
• Molecular Weight: 472.98 g/mol
• Exact Mass: 472.18
• IUPAC Name: (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide
• SMILES: C[C@H](C(=O)Nc1cc(-c2cnc3n2CC(C)(C)C3)c(Cl)cn1)c1ccc(-c2cccnc2)nc1
• InChI: InChI=1S/C26H25ClN6O/c1-16(17-6-7-21(29-12-17)18-5-4-8-28-11-18)25(34)32-23-9-19(20(27)13-30-23)22-14-31-24-10-26(2,3)15-33(22)24/h4-9,11-14,16H,10,15H2,1-3H3,(H,30,32,34)/t16-/m0/s1
• InChIKey: DFJAUGSWUFSSCI-INIZCTEOSA-N
• XLogP: 5.38
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.98
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide?

The IUPAC name of (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide (CID 156780158) is (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide.

What is the SMILES notation for (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide?

The canonical SMILES for (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide is C[C@H](C(=O)Nc1cc(-c2cnc3n2CC(C)(C)C3)c(Cl)cn1)c1ccc(-c2cccnc2)nc1.

What is the InChIKey of (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide?

The InChIKey is DFJAUGSWUFSSCI-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-16(17-6-7-21(29-12-17)18-5-4-8-28-11-18)25(34)32-23-9-19(20(27)13-30-23)22-14-31-24-10-26(2,3)15-33(22)24/h4-9,11-14,16H,10,15H2,1-3H3,(H,30,32,34)/t16-/m0/s1.

What are the key properties of (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide?

(2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide has a molecular weight of 472.98 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-chloro-4-(6,6-dimethyl-5,7-dihydropyrrolo[1,2-a]imidazol-3-yl)-2-pyridinyl]-2-(6-pyridin-3-yl-3-pyridinyl)propanamide is sourced from PubChem (CID 156780158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).