6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

C30H34FN5O3 — CID 129023907

IUPAC6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(N2CCC(F)C2)c1)C(C)C
InChIInChI=1S/C30H34FN5O3/c1-19(2)28(32)27-25(20-6-8-23(9-7-20)35-12-14-39-15-13-35)17-26(30(37)38)34-29(27)33-22-4-3-5-24(16-22)36-11-10-21(31)18-36/h3-9,16-17,19,21,32H,10-15,18H2,1-2H3,(H,33,34)(H,37,38)/b32-28+
InChIKeyFYBOGXBDGVANRW-VEWQFJOQSA-N
MW531.63 g/mol
LogP5.60
Rot. Bonds8

About 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid

6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (PubChem CID 129023907) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
PubChem CID129023907
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(N2CCC(F)C2)c1)C(C)C
InChIInChI=1S/C30H34FN5O3/c1-19(2)28(32)27-25(20-6-8-23(9-7-20)35-12-14-39-15-13-35)17-26(30(37)38)34-29(27)33-22-4-3-5-24(16-22)36-11-10-21(31)18-36/h3-9,16-17,19,21,32H,10-15,18H2,1-2H3,(H,33,34)(H,37,38)/b32-28+
InChIKeyFYBOGXBDGVANRW-VEWQFJOQSA-N
XLogP5.60
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid (CID 129023907) is 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1Nc1cccc(N2CCC(F)C2)c1)C(C)C.
What is the InChIKey of 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
The InChIKey is FYBOGXBDGVANRW-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-19(2)28(32)27-25(20-6-8-23(9-7-20)35-12-14-39-15-13-35)17-26(30(37)38)34-29(27)33-22-4-3-5-24(16-22)36-11-10-21(31)18-36/h3-9,16-17,19,21,32H,10-15,18H2,1-2H3,(H,33,34)(H,37,38)/b32-28+.
What are the key properties of 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid?
6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid has a molecular weight of 531.63 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-fluoropyrrolidin-1-yl)anilino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129023907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).