2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid

C37H44ClF3N11O4+ — CID 169156844

IUPAC2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid
SMILESC=C(C1CC[N+](CCCN)(CC(=O)O)CC1)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(N)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1
InChIInChI=1S/C37H43ClF3N11O4/c1-23(24-8-16-52(17-9-24,15-3-10-42)22-32(53)54)49-11-13-50(14-12-49)36(56)27-6-5-26(18-29(27)38)46-35(55)34-45-20-30(48(34)2)28-21-51(47-33(28)37(39,40)41)31-7-4-25(43)19-44-31/h4-7,18-21,24H,1,3,8-17,22,42-43H2,2H3,(H-,46,53,54,55,56)/p+1
InChIKeyUYSZRSQOQXREFR-UHFFFAOYSA-O
MW799.28 g/mol
LogP4.11
Rot. Bonds12

About 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid

2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid (PubChem CID 169156844) has the molecular formula C37H44ClF3N11O4+ and a molecular weight of 799.28 g/mol. Its IUPAC name is 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid
PubChem CID169156844
Molecular FormulaC37H44ClF3N11O4+
Molecular Weight799.28 g/mol
Exact Mass798.32
IUPAC Name2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid
SMILESC=C(C1CC[N+](CCCN)(CC(=O)O)CC1)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(N)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1
InChIInChI=1S/C37H43ClF3N11O4/c1-23(24-8-16-52(17-9-24,15-3-10-42)22-32(53)54)49-11-13-50(14-12-49)36(56)27-6-5-26(18-29(27)38)46-35(55)34-45-20-30(48(34)2)28-21-51(47-33(28)37(39,40)41)31-7-4-25(43)19-44-31/h4-7,18-21,24H,1,3,8-17,22,42-43H2,2H3,(H-,46,53,54,55,56)/p+1
InChIKeyUYSZRSQOQXREFR-UHFFFAOYSA-O
XLogP4.11
TPSA190.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.28
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid (CID 169156844) is 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid is C=C(C1CC[N+](CCCN)(CC(=O)O)CC1)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(N)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1.
What is the InChIKey of 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid?
The InChIKey is UYSZRSQOQXREFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H43ClF3N11O4/c1-23(24-8-16-52(17-9-24,15-3-10-42)22-32(53)54)49-11-13-50(14-12-49)36(56)27-6-5-26(18-29(27)38)46-35(55)34-45-20-30(48(34)2)28-21-51(47-33(28)37(39,40)41)31-7-4-25(43)19-44-31/h4-7,18-21,24H,1,3,8-17,22,42-43H2,2H3,(H-,46,53,54,55,56)/p+1.
What are the key properties of 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid?
2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid has a molecular weight of 799.28 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 169156844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).