6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

C26H32F2N4O3 — CID 145290644

IUPAC6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCC(F)(F)CC1)C(C)C
InChIInChI=1S/C26H32F2N4O3/c1-16(2)23(29)22-20(17-3-5-19(6-4-17)32-11-13-35-14-12-32)15-21(25(33)34)31-24(22)30-18-7-9-26(27,28)10-8-18/h3-6,15-16,18,29H,7-14H2,1-2H3,(H,30,31)(H,33,34)/b29-23+
InChIKeyIXHTUZBDYDNMTB-BYNJWEBRSA-N
MW486.56 g/mol
LogP5.30
Rot. Bonds7

About 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (PubChem CID 145290644) has the molecular formula C26H32F2N4O3 and a molecular weight of 486.56 g/mol. Its IUPAC name is 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
PubChem CID145290644
Molecular FormulaC26H32F2N4O3
Molecular Weight486.56 g/mol
Exact Mass486.24
IUPAC Name6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCC(F)(F)CC1)C(C)C
InChIInChI=1S/C26H32F2N4O3/c1-16(2)23(29)22-20(17-3-5-19(6-4-17)32-11-13-35-14-12-32)15-21(25(33)34)31-24(22)30-18-7-9-26(27,28)10-8-18/h3-6,15-16,18,29H,7-14H2,1-2H3,(H,30,31)(H,33,34)/b29-23+
InChIKeyIXHTUZBDYDNMTB-BYNJWEBRSA-N
XLogP5.30
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid with MolForge

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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-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
6-[[1-(Dimethylamino)-1-(2-methylphenyl)propan-2-yl]amino]pyridine-2-carboxylic acid
CID 122057437
6-[[(4S)-2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methylamino]pyridine-2-carboxylic acid
CID 164643189
7-Anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridine-2-carboxylic acid
CID 20791099
6-[3-(3-fluorophenyl)-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 24883137
6-[3-(2-fluorophenyl)-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 24883171

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (CID 145290644) is 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCC(F)(F)CC1)C(C)C.
What is the InChIKey of 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The InChIKey is IXHTUZBDYDNMTB-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H32F2N4O3/c1-16(2)23(29)22-20(17-3-5-19(6-4-17)32-11-13-35-14-12-32)15-21(25(33)34)31-24(22)30-18-7-9-26(27,28)10-8-18/h3-6,15-16,18,29H,7-14H2,1-2H3,(H,30,31)(H,33,34)/b29-23+.
What are the key properties of 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid has a molecular weight of 486.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-difluorocyclohexyl)amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).