N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate

C29H32F3N5O4 — CID 87331500

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2ccncc12)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H31N5O2.C2HF3O2/c1-2-21(33)11-7-4-8-12-24(27-30-18-25(32-27)19-9-5-3-6-10-19)31-26(34)15-20-16-29-23-13-14-28-17-22(20)23;3-2(4,5)1(6)7/h3,5-6,9-10,13-14,16-18,24,29H,2,4,7-8,11-12,15H2,1H3,(H,30,32)(H,31,34);(H,6,7)/t24-;/m0./s1
InChIKeyACZWVCUNPXKWNU-JIDHJSLPSA-N
MW571.60 g/mol
LogP2.79
Rot. Bonds12

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate (PubChem CID 87331500) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate
PubChem CID87331500
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate
SMILESCCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2ccncc12)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H31N5O2.C2HF3O2/c1-2-21(33)11-7-4-8-12-24(27-30-18-25(32-27)19-9-5-3-6-10-19)31-26(34)15-20-16-29-23-13-14-28-17-22(20)23;3-2(4,5)1(6)7/h3,5-6,9-10,13-14,16-18,24,29H,2,4,7-8,11-12,15H2,1H3,(H,30,32)(H,31,34);(H,6,7)/t24-;/m0./s1
InChIKeyACZWVCUNPXKWNU-JIDHJSLPSA-N
XLogP2.79
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate (CID 87331500) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)Cc1c[nH]c2ccncc12)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate?
The InChIKey is ACZWVCUNPXKWNU-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H31N5O2.C2HF3O2/c1-2-21(33)11-7-4-8-12-24(27-30-18-25(32-27)19-9-5-3-6-10-19)31-26(34)15-20-16-29-23-13-14-28-17-22(20)23;3-2(4,5)1(6)7/h3,5-6,9-10,13-14,16-18,24,29H,2,4,7-8,11-12,15H2,1H3,(H,30,32)(H,31,34);(H,6,7)/t24-;/m0./s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate has a molecular weight of 571.60 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)nonyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).