2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide

C27H28ClN7O — CID 166847007

About 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide

2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide (PubChem CID 166847007) has the molecular formula C27H28ClN7O and a molecular weight of 502.02 g/mol. Its IUPAC name is 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide
• PubChem CID: 166847007
• Molecular Formula: C27H28ClN7O
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide
• SMILES: CC(C(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1)c1ccc(-c2ccc(CN)nc2)nc1
• InChI: InChI=1S/C27H28ClN7O/c1-16(17-5-7-23(31-11-17)18-4-6-19(10-29)30-12-18)26(36)34-25-8-20(22(28)14-32-25)21-13-33-35-15-27(2,3)9-24(21)35/h4-8,11-14,16H,9-10,15,29H2,1-3H3,(H,32,34,36)
• InChIKey: HECNSKQIRDQLKT-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide?

The IUPAC name of 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide (CID 166847007) is 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide.

What is the SMILES notation for 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide?

The canonical SMILES for 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide is CC(C(=O)Nc1cc(-c2cnn3c2CC(C)(C)C3)c(Cl)cn1)c1ccc(-c2ccc(CN)nc2)nc1.

What is the InChIKey of 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide?

The InChIKey is HECNSKQIRDQLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O/c1-16(17-5-7-23(31-11-17)18-4-6-19(10-29)30-12-18)26(36)34-25-8-20(22(28)14-32-25)21-13-33-35-15-27(2,3)9-24(21)35/h4-8,11-14,16H,9-10,15,29H2,1-3H3,(H,32,34,36).

What are the key properties of 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide?

2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide has a molecular weight of 502.02 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-(aminomethyl)-3-pyridinyl]-3-pyridinyl]-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]propanamide is sourced from PubChem (CID 166847007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).