2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid

C45H49ClF5N12O6+ — CID 169157008

About 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid

2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid (PubChem CID 169157008) has the molecular formula C45H49ClF5N12O6+ and a molecular weight of 984.41 g/mol. Its IUPAC name is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid
• PubChem CID: 169157008
• Molecular Formula: C45H49ClF5N12O6+
• Molecular Weight: 984.41 g/mol
• Exact Mass: 983.35
• IUPAC Name: 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid
• SMILES: Cn1c(-c2cn(-c3cc4[nH]cc(C(=O)N5CCC(F)(F)CC5)c4cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](CC(=O)O)(CC4CNC4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C45H48ClF5N12O6/c1-58-35(32-23-62(57-38(32)45(49,50)51)36-17-34-30(20-54-36)31(21-53-34)43(69)59-8-6-44(47,48)7-9-59)22-55-39(58)40(66)56-28-2-3-29(33(46)16-28)42(68)61-12-10-60(11-13-61)41(67)27-4-14-63(15-5-27,25-37(64)65)24-26-18-52-19-26/h2-3,16-17,20-23,26-27,52H,4-15,18-19,24-25H2,1H3,(H2-,53,54,56,64,65,66,68,69)/p+1
• InChIKey: ZLJLVTSBYUVNDC-UHFFFAOYSA-O
• XLogP: 4.76
• TPSA: 203.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.41
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
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-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid (CID 169157008) is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid is Cn1c(-c2cn(-c3cc4[nH]cc(C(=O)N5CCC(F)(F)CC5)c4cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](CC(=O)O)(CC4CNC4)CC3)CC2)c(Cl)c1.

What is the InChIKey of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The InChIKey is ZLJLVTSBYUVNDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H48ClF5N12O6/c1-58-35(32-23-62(57-38(32)45(49,50)51)36-17-34-30(20-54-36)31(21-53-34)43(69)59-8-6-44(47,48)7-9-59)22-55-39(58)40(66)56-28-2-3-29(33(46)16-28)42(68)61-12-10-60(11-13-61)41(67)27-4-14-63(15-5-27,25-37(64)65)24-26-18-52-19-26/h2-3,16-17,20-23,26-27,52H,4-15,18-19,24-25H2,1H3,(H2-,53,54,56,64,65,66,68,69)/p+1.

What are the key properties of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid has a molecular weight of 984.41 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[3-(4,4-difluoropiperidine-1-carbonyl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 169157008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).