2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid

C25H19F17N4O4 — CID 90154513

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C25H19F17N4O4/c1-10-3-4-11(2)46(10)14-9-12(5-6-13(14)16(48)49)15(47)44-45-17(50)43-8-7-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-6,9H,7-8H2,1-2H3,(H,44,47)(H,48,49)(H2,43,45,50)
InChIKeyAGUCMSWOAMZQKY-UHFFFAOYSA-N
MW762.42 g/mol
LogP7.14
Rot. Bonds12

About 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid (PubChem CID 90154513) has the molecular formula C25H19F17N4O4 and a molecular weight of 762.42 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid
PubChem CID90154513
Molecular FormulaC25H19F17N4O4
Molecular Weight762.42 g/mol
Exact Mass762.11
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C25H19F17N4O4/c1-10-3-4-11(2)46(10)14-9-12(5-6-13(14)16(48)49)15(47)44-45-17(50)43-8-7-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-6,9H,7-8H2,1-2H3,(H,44,47)(H,48,49)(H2,43,45,50)
InChIKeyAGUCMSWOAMZQKY-UHFFFAOYSA-N
XLogP7.14
TPSA112.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.42
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid
CID 149012583
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
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3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid
CID 54355557
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
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3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid (CID 90154513) is 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)NNC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid?
The InChIKey is AGUCMSWOAMZQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F17N4O4/c1-10-3-4-11(2)46(10)14-9-12(5-6-13(14)16(48)49)15(47)44-45-17(50)43-8-7-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-6,9H,7-8H2,1-2H3,(H,44,47)(H,48,49)(H2,43,45,50).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid has a molecular weight of 762.42 g/mol, XLogP of 7.14, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid is sourced from PubChem (CID 90154513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).