[4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium

C27H29FN5O4+ — CID 22626490

IUPAC[4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)[N+](C)(C)CCC)cc2C(=O)O)cc1F
InChIInChI=1S/C27H28FN5O4/c1-5-12-33(3,4)26(35)16-7-10-18(21(13-16)27(36)37)19-9-6-15(2)31-23(19)25(34)32-17-8-11-20(24(29)30)22(28)14-17/h6-11,13-14H,5,12H2,1-4H3,(H4-,29,30,32,34,36,37)/p+1
InChIKeyKIMNPWAYGLHPFV-UHFFFAOYSA-O
MW506.56 g/mol
LogP4.06
Rot. Bonds8

About [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium

[4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium (PubChem CID 22626490) has the molecular formula C27H29FN5O4+ and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium.

Molecular Properties

Compound Name[4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium
PubChem CID22626490
Molecular FormulaC27H29FN5O4+
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name[4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)[N+](C)(C)CCC)cc2C(=O)O)cc1F
InChIInChI=1S/C27H28FN5O4/c1-5-12-33(3,4)26(35)16-7-10-18(21(13-16)27(36)37)19-9-6-15(2)31-23(19)25(34)32-17-8-11-20(24(29)30)22(28)14-17/h6-11,13-14H,5,12H2,1-4H3,(H4-,29,30,32,34,36,37)/p+1
InChIKeyKIMNPWAYGLHPFV-UHFFFAOYSA-O
XLogP4.06
TPSA146.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36ad
CID 22336181
Substituted biphenyl derivative, 36y
CID 44592693
Substituted biphenyl derivative, 36ae
CID 44592765
2-{2-[(4-Carbamimidoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 6102731
4-[[6-[3-(Hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
CID 118191092
4-[[6-[3-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
CID 118191094
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 10185526
4-{[(6-{[(4-Carboxyphenyl)amino]carbonyl}pyridin-2-yl)carbonyl]amino}benzoic acid
CID 22310672
3-Benzyl-4-({[6-(Cyclohexylmethyl)pyridin-2-Yl]carbonyl}amino)benzoic Acid
CID 42628632
2-[2-[(3-Carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 72164202
(3S)-3-[[6-[3-(2-hydroxypropan-2-yl)phenyl]pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 68295650

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium?
The IUPAC name of [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium (CID 22626490) is [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium.
What is the SMILES notation for [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium?
The canonical SMILES for [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)[N+](C)(C)CCC)cc2C(=O)O)cc1F.
What is the InChIKey of [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium?
The InChIKey is KIMNPWAYGLHPFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28FN5O4/c1-5-12-33(3,4)26(35)16-7-10-18(21(13-16)27(36)37)19-9-6-15(2)31-23(19)25(34)32-17-8-11-20(24(29)30)22(28)14-17/h6-11,13-14H,5,12H2,1-4H3,(H4-,29,30,32,34,36,37)/p+1.
What are the key properties of [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium?
[4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium has a molecular weight of 506.56 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-3-carboxybenzoyl]-dimethyl-propylazanium is sourced from PubChem (CID 22626490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).