2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid

C41H49F3N11O6+ — CID 175932714

About 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid

2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid (PubChem CID 175932714) has the molecular formula C41H49F3N11O6+ and a molecular weight of 848.91 g/mol. Its IUPAC name is 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid
• PubChem CID: 175932714
• Molecular Formula: C41H49F3N11O6+
• Molecular Weight: 848.91 g/mol
• Exact Mass: 848.38
• IUPAC Name: 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid
• SMILES: Cc1cc(NC(=O)c2ncc(-c3cn(-c4ccc5[nH]c([C@H](C)O)cc5n4)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)C2CC[N+](CCCN)(CC(=O)O)CC2)CC1
• InChI: InChI=1S/C41H48F3N11O6/c1-24-19-27(5-6-28(24)40(61)53-14-12-52(13-15-53)39(60)26-9-17-55(18-10-26,16-4-11-45)23-35(57)58)47-38(59)37-46-21-33(51(37)3)29-22-54(50-36(29)41(42,43)44)34-8-7-30-32(49-34)20-31(48-30)25(2)56/h5-8,19-22,25-26,56H,4,9-18,23,45H2,1-3H3,(H2-,47,48,49,57,58,59,61)/p+1/t25-,26?,55?/m0/s1
• InChIKey: GZAJTTIEJKEXLL-ZSDMMFDDSA-O
• XLogP: 3.73
• TPSA: 217.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.91
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid (CID 175932714) is 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid is Cc1cc(NC(=O)c2ncc(-c3cn(-c4ccc5[nH]c([C@H](C)O)cc5n4)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)C2CC[N+](CCCN)(CC(=O)O)CC2)CC1.

What is the InChIKey of 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The InChIKey is GZAJTTIEJKEXLL-ZSDMMFDDSA-O. The full InChI is InChI=1S/C41H48F3N11O6/c1-24-19-27(5-6-28(24)40(61)53-14-12-52(13-15-53)39(60)26-9-17-55(18-10-26,16-4-11-45)23-35(57)58)47-38(59)37-46-21-33(51(37)3)29-22-54(50-36(29)41(42,43)44)34-8-7-30-32(49-34)20-31(48-30)25(2)56/h5-8,19-22,25-26,56H,4,9-18,23,45H2,1-3H3,(H2-,47,48,49,57,58,59,61)/p+1/t25-,26?,55?/m0/s1.

What are the key properties of 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid has a molecular weight of 848.91 g/mol, XLogP of 3.73, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-aminopropyl)-4-[4-[4-[[5-[1-[2-[(1S)-1-hydroxyethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 175932714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).