2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid

C55H53F6N10O7+ — CID 143802169

About 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid

2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid (PubChem CID 143802169) has the molecular formula C55H53F6N10O7+ and a molecular weight of 1080.08 g/mol. Its IUPAC name is 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid
• PubChem CID: 143802169
• Molecular Formula: C55H53F6N10O7+
• Molecular Weight: 1080.08 g/mol
• Exact Mass: 1079.40
• IUPAC Name: 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid
• SMILES: C[N+]1(CC(=O)O)CCC(C(=O)N(CCCN2CC3=C(C2=O)[C@@H](c2ccc(C#N)cc2)NC(=O)N3c2cccc(C(F)(F)F)c2)CCCN2CC3=C(C2=O)[C@@H](C2C=CC(C#N)=CC2)NC(=O)N3c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C55H52F6N10O7/c1-71(32-44(72)73)24-18-37(19-25-71)49(74)66(20-4-22-67-30-42-45(50(67)75)47(35-14-10-33(28-62)11-15-35)64-52(77)69(42)40-8-2-6-38(26-40)54(56,57)58)21-5-23-68-31-43-46(51(68)76)48(36-16-12-34(29-63)13-17-36)65-53(78)70(43)41-9-3-7-39(27-41)55(59,60)61/h2-3,6-16,26-27,36-37,47-48H,4-5,17-25,30-32H2,1H3,(H2-,64,65,72,73,77,78)/p+1/t36?,37?,47-,48-,71?/m1/s1
• InChIKey: PNIGYWZZACGKHA-OEJBSGEJSA-O
• XLogP: 7.23
• TPSA: 210.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.08
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid (CID 143802169) is 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid is C[N+]1(CC(=O)O)CCC(C(=O)N(CCCN2CC3=C(C2=O)[C@@H](c2ccc(C#N)cc2)NC(=O)N3c2cccc(C(F)(F)F)c2)CCCN2CC3=C(C2=O)[C@@H](C2C=CC(C#N)=CC2)NC(=O)N3c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid?

The InChIKey is PNIGYWZZACGKHA-OEJBSGEJSA-O. The full InChI is InChI=1S/C55H52F6N10O7/c1-71(32-44(72)73)24-18-37(19-25-71)49(74)66(20-4-22-67-30-42-45(50(67)75)47(35-14-10-33(28-62)11-15-35)64-52(77)69(42)40-8-2-6-38(26-40)54(56,57)58)21-5-23-68-31-43-46(51(68)76)48(36-16-12-34(29-63)13-17-36)65-53(78)70(43)41-9-3-7-39(27-41)55(59,60)61/h2-3,6-16,26-27,36-37,47-48H,4-5,17-25,30-32H2,1H3,(H2-,64,65,72,73,77,78)/p+1/t36?,37?,47-,48-,71?/m1/s1.

What are the key properties of 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid?

2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid has a molecular weight of 1080.08 g/mol, XLogP of 7.23, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(4R)-4-(4-cyanocyclohexa-2,4-dien-1-yl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 143802169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).