N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

C22H26N6O2 — CID 146665102

About N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 146665102) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 146665102
• Molecular Formula: C22H26N6O2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.21
• IUPAC Name: N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
• SMILES: CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3ccc4nc[nH]c4c3)nc2)C1
• InChI: InChI=1S/C22H26N6O2/c1-14(16-4-6-19-20(10-16)25-13-24-19)26-21-7-5-17(11-23-21)22(30)28-9-8-18(12-28)27(3)15(2)29/h4-7,10-11,13-14,18H,8-9,12H2,1-3H3,(H,23,26)(H,24,25)/t14-,18-/m0/s1
• InChIKey: RVBRABRDXCRJOX-KSSFIOAISA-N
• XLogP: 2.82
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide (CID 146665102) is N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3ccc4nc[nH]c4c3)nc2)C1.

What is the InChIKey of N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is RVBRABRDXCRJOX-KSSFIOAISA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14(16-4-6-19-20(10-16)25-13-24-19)26-21-7-5-17(11-23-21)22(30)28-9-8-18(12-28)27(3)15(2)29/h4-7,10-11,13-14,18H,8-9,12H2,1-3H3,(H,23,26)(H,24,25)/t14-,18-/m0/s1.

What are the key properties of N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide?

N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 406.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[6-[[(1S)-1-(3H-benzimidazol-5-yl)ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 146665102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).