[6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium

C26H27F2N4O3+ — CID 145290557

IUPAC[6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1[NH2+]c1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C26H26F2N4O3/c1-15(2)24(29)23-19(16-3-6-18(7-4-16)32-9-11-35-12-10-32)14-22(26(33)34)31-25(23)30-17-5-8-20(27)21(28)13-17/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31)(H,33,34)/p+1/b29-24+
InChIKeyMGCZQDAOJVYKNP-RMLRFSFXSA-O
MW481.52 g/mol
LogP4.11
Rot. Bonds7

About [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium

[6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium (PubChem CID 145290557) has the molecular formula C26H27F2N4O3+ and a molecular weight of 481.52 g/mol. Its IUPAC name is [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium.

Molecular Properties

Compound Name[6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium
PubChem CID145290557
Molecular FormulaC26H27F2N4O3+
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name[6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1[NH2+]c1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C26H26F2N4O3/c1-15(2)24(29)23-19(16-3-6-18(7-4-16)32-9-11-35-12-10-32)14-22(26(33)34)31-25(23)30-17-5-8-20(27)21(28)13-17/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31)(H,33,34)/p+1/b29-24+
InChIKeyMGCZQDAOJVYKNP-RMLRFSFXSA-O
XLogP4.11
TPSA103.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10513493, Example 20
CID 118301993
US10167279, Example 304
CID 134609501
US10513493, Example 24
CID 118301996
US10513493, Example 26
CID 118302022
ethyl 6-(4-fluoroanilino)-5-[(E)-2-phenylethenyl]pyridine-2-carboxylate
CID 15652751
Ethyl 6-anilino-5-phenylpyridine-2-carboxylate
CID 14003684
Ethyl 6-(4-methylanilino)-5-phenylpyridine-2-carboxylate
CID 14003685
Ethyl 6-(ethylamino)-5-phenylpyridine-2-carboxylate
CID 14003689
ethyl 6-anilino-5-[(E)-2-phenylethenyl]pyridine-2-carboxylate
CID 15652749
ethyl 6-(4-methylanilino)-5-[(E)-2-phenylethenyl]pyridine-2-carboxylate
CID 15652750
Methyl 4-anilino-6-(diethylamino)-5-methyl-3-phenylpyridine-2-carboxylate
CID 101985279
6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid
CID 164643189

Frequently Asked Questions

What is the IUPAC name of [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium?
The IUPAC name of [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium (CID 145290557) is [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium.
What is the SMILES notation for [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium?
The canonical SMILES for [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1[NH2+]c1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium?
The InChIKey is MGCZQDAOJVYKNP-RMLRFSFXSA-O. The full InChI is InChI=1S/C26H26F2N4O3/c1-15(2)24(29)23-19(16-3-6-18(7-4-16)32-9-11-35-12-10-32)14-22(26(33)34)31-25(23)30-17-5-8-20(27)21(28)13-17/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31)(H,33,34)/p+1/b29-24+.
What are the key properties of [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium?
[6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium has a molecular weight of 481.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-carboxy-3-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-2-pyridinyl]-(3,4-difluorophenyl)azanium is sourced from PubChem (CID 145290557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).