6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C27H28F4N6O2 — CID 59168237

IUPAC6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1
InChIInChI=1S/C27H28F4N6O2/c1-16-4-3-9-37(16)26-33-22(18-5-7-20(28)8-6-18)13-23(34-26)36-11-10-35(15-17(36)2)24-21(27(29,30)31)12-19(14-32-24)25(38)39/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,38,39)/t16-,17-/m1/s1
InChIKeyBFYDKCJROWOJEE-IAGOWNOFSA-N
MW544.55 g/mol
LogP5.10
Rot. Bonds5

About 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid

6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59168237) has the molecular formula C27H28F4N6O2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID59168237
Molecular FormulaC27H28F4N6O2
Molecular Weight544.55 g/mol
Exact Mass544.22
IUPAC Name6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(=O)O)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1
InChIInChI=1S/C27H28F4N6O2/c1-16-4-3-9-37(16)26-33-22(18-5-7-20(28)8-6-18)13-23(34-26)36-11-10-35(15-17(36)2)24-21(27(29,30)31)12-19(14-32-24)25(38)39/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,38,39)/t16-,17-/m1/s1
InChIKeyBFYDKCJROWOJEE-IAGOWNOFSA-N
XLogP5.10
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59168237) is 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@@H]1CN(c2ncc(C(=O)O)cc2C(F)(F)F)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCC[C@H]2C)n1.
What is the InChIKey of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is BFYDKCJROWOJEE-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H28F4N6O2/c1-16-4-3-9-37(16)26-33-22(18-5-7-20(28)8-6-18)13-23(34-26)36-11-10-35(15-17(36)2)24-21(27(29,30)31)12-19(14-32-24)25(38)39/h5-8,12-14,16-17H,3-4,9-11,15H2,1-2H3,(H,38,39)/t16-,17-/m1/s1.
What are the key properties of 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 544.55 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59168237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).