6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid

C27H35FN4O5 — CID 145290165

IUPAC6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H35FN4O5/c1-16(2)23(29)22-21(36-15-17-10-12-32(13-11-17)26(35)37-27(3,4)5)14-20(25(33)34)31-24(22)30-19-8-6-18(28)7-9-19/h6-9,14,16-17,29H,10-13,15H2,1-5H3,(H,30,31)(H,33,34)/b29-23+
InChIKeyIIXDVNJUFIELIA-BYNJWEBRSA-N
MW514.60 g/mol
LogP5.71
Rot. Bonds8

About 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid

6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid (PubChem CID 145290165) has the molecular formula C27H35FN4O5 and a molecular weight of 514.60 g/mol. Its IUPAC name is 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid
PubChem CID145290165
Molecular FormulaC27H35FN4O5
Molecular Weight514.60 g/mol
Exact Mass514.26
IUPAC Name6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C27H35FN4O5/c1-16(2)23(29)22-21(36-15-17-10-12-32(13-11-17)26(35)37-27(3,4)5)14-20(25(33)34)31-24(22)30-19-8-6-18(28)7-9-19/h6-9,14,16-17,29H,10-13,15H2,1-5H3,(H,30,31)(H,33,34)/b29-23+
InChIKeyIIXDVNJUFIELIA-BYNJWEBRSA-N
XLogP5.71
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665495
(2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898863
(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900657
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 69244056
4-Methyl-6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 162659936
(2S)-2-[(4-fluoro-2-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 70689988
US9611222, Example 98
CID 118370673
4-[4-[[5-Ethyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278357
6-[4-[[5-Ethyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278370
(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(2-methoxyethoxy)benzoyl]amino]butanoic acid
CID 146208925
2-((4-Fluoro-2-methylphenoxy)methyl)-6-morpholinoisonicotinic acid
CID 44138035
4-[4-(4-fluorophenoxy)phenyl]-6-(N-methylanilino)pyridine-2-carboxylic acid
CID 66799523

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid (CID 145290165) is 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid is [H]/N=C(/c1c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid?
The InChIKey is IIXDVNJUFIELIA-BYNJWEBRSA-N. The full InChI is InChI=1S/C27H35FN4O5/c1-16(2)23(29)22-21(36-15-17-10-12-32(13-11-17)26(35)37-27(3,4)5)14-20(25(33)34)31-24(22)30-19-8-6-18(28)7-9-19/h6-9,14,16-17,29H,10-13,15H2,1-5H3,(H,30,31)(H,33,34)/b29-23+.
What are the key properties of 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid?
6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid has a molecular weight of 514.60 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 145290165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).