4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid

C24H26F3N5O3S — CID 135172275

IUPAC4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid
SMILESCC(C)CN(c1ccc(-c2ccncc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCOCC1
InChIInChI=1S/C24H26F3N5O3S/c1-14(2)13-32(16-6-9-35-10-7-16)20-4-3-15(17-5-8-28-12-18(17)21(33)34)11-19(20)29-23-30-22(31-36-23)24(25,26)27/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyKQPZKGCSMIVAJX-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.70
Rot. Bonds8

About 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid

4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid (PubChem CID 135172275) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid
PubChem CID135172275
Molecular FormulaC24H26F3N5O3S
Molecular Weight521.57 g/mol
Exact Mass521.17
IUPAC Name4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid
SMILESCC(C)CN(c1ccc(-c2ccncc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCOCC1
InChIInChI=1S/C24H26F3N5O3S/c1-14(2)13-32(16-6-9-35-10-7-16)20-4-3-15(17-5-8-28-12-18(17)21(33)34)11-19(20)29-23-30-22(31-36-23)24(25,26)27/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,33,34)(H,29,30,31)
InChIKeyKQPZKGCSMIVAJX-UHFFFAOYSA-N
XLogP5.70
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid (CID 135172275) is 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid is CC(C)CN(c1ccc(-c2ccncc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCOCC1.
What is the InChIKey of 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid?
The InChIKey is KQPZKGCSMIVAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-14(2)13-32(16-6-9-35-10-7-16)20-4-3-15(17-5-8-28-12-18(17)21(33)34)11-19(20)29-23-30-22(31-36-23)24(25,26)27/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,33,34)(H,29,30,31).
What are the key properties of 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid?
4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid has a molecular weight of 521.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 135172275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).